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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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/H172-ff207ff3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H172-ff207ff3/inputs/seq.fa: 2 curr_seq: _UUGAGAUCAGGAGUUUGAGAA_ curr_seq: _UUCUCAAACUCCUGAUCUCAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGAGAUCAGGAGUUUGAGAA chainId: B, chainSeq: UUCUCAAACUCCUGAUCUCAA 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: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293753 (E_RNA) where: Base-Base interactions energy: -0.724 where: short stacking energy: -0.724 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: 755.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -367.633503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.633503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401764 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -72.560 Base-Backbone interact. energy: -0.151 local terms energy: -125.830946 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -376.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761753 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -89.944 Base-Backbone interact. energy: 0.955 local terms energy: -114.110513 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -387.808194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.808194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259777 (E_RNA) where: Base-Base interactions energy: -276.351 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.071 local terms energy: -117.837180 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -300.143312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.143312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.779597 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.323 local terms energy: -111.936433 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 16.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -344.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.251475 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.472 local terms energy: -100.089313 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -328.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.481196 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -72.272 Base-Backbone interact. energy: 2.871 local terms energy: -105.162303 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -271.910334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.910334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.844389 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -67.752 Base-Backbone interact. energy: 1.442 local terms energy: -104.311638 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -335.554468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.554468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.269507 (E_RNA) where: Base-Base interactions energy: -245.400 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.235 local terms energy: -103.635319 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -225.081898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.081898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.736907 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.481 local terms energy: -81.686037 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 20.655 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -196.517440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.517440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.391865 (E_RNA) where: Base-Base interactions energy: -129.264 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.594 local terms energy: -85.533757 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 18.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -380.697101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.697101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.934956 (E_RNA) where: Base-Base interactions energy: -283.242 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.210 local terms energy: -106.753855 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -421.761956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.051975 (E_RNA) where: Base-Base interactions energy: -301.177 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.667 local terms energy: -126.490662 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -403.882779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.882779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.020767 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.087 local terms energy: -126.935449 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -381.342684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.342684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516907 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -104.383 Base-Backbone interact. energy: 0.266 local terms energy: -109.079340 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -357.707386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.707386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.321078 (E_RNA) where: Base-Base interactions energy: -274.540 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.158 local terms energy: -91.623288 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -1.321 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.866561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.268309 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.309 local terms energy: -119.083825 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 14.402 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -349.019827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441802 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -93.006 Base-Backbone interact. energy: 0.727 local terms energy: -110.352931 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 17.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -395.498398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.702287 (E_RNA) where: Base-Base interactions energy: -306.672 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.179 local terms energy: -94.851695 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -306.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.091251 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -91.345 Base-Backbone interact. energy: -1.298 local terms energy: -114.670245 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 27.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -254.699031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.699031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.504991 (E_RNA) where: Base-Base interactions energy: -168.818 where: short stacking energy: -59.487 Base-Backbone interact. energy: -1.197 local terms energy: -97.971028 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -437.851091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.851091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.991377 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.515 local terms energy: -133.212435 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.691118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.987951 (E_RNA) where: Base-Base interactions energy: -286.004 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.318 local terms energy: -108.824728 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -427.566949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.100161 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.489 local terms energy: -120.491812 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -374.998637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709458 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.550 local terms energy: -109.047749 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -417.499729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.499729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.474788 (E_RNA) where: Base-Base interactions energy: -300.797 where: short stacking energy: -103.190 Base-Backbone interact. energy: 1.522 local terms energy: -124.201857 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -357.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.765749 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.816 local terms energy: -103.781952 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -396.400674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.400674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.001156 (E_RNA) where: Base-Base interactions energy: -283.150 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.207 local terms energy: -121.643926 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 8.600 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -406.727465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.727465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464392 (E_RNA) where: Base-Base interactions energy: -316.626 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.625 local terms energy: -98.213466 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -34.764 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -317.152891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.152891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.367589 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.615 local terms energy: -101.805290 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -283.632595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.632595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.563283 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -83.634 Base-Backbone interact. energy: 0.486 local terms energy: -88.296896 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 18.931 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -448.287801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353008 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.134 local terms energy: -126.948151 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -454.181228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.181228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846585 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.224 local terms energy: -121.607862 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -408.064690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.064690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.353597 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -88.247 Base-Backbone interact. energy: 1.220 local terms energy: -115.865453 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -445.152543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518731 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.648 local terms energy: -122.084540 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -378.190221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304840 (E_RNA) where: Base-Base interactions energy: -282.640 where: short stacking energy: -90.744 Base-Backbone interact. energy: 2.626 local terms energy: -104.291471 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 6.115 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -419.947300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.524408 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.771 local terms energy: -109.558211 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -376.288117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.288117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.403176 (E_RNA) where: Base-Base interactions energy: -278.191 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.318 local terms energy: -104.893838 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 7.115 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -424.945253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.945253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.392571 (E_RNA) where: Base-Base interactions energy: -308.764 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.342 local terms energy: -121.287101 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 5.447 (S_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: 5 Temperature: 1.300000 Total energy: -351.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.065021 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.471 local terms energy: -100.958117 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 11.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -303.836216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.836216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285919 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.059 local terms energy: -90.122198 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 10.450 (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: 6 Temperature: 0.900000 Total energy: -471.526956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.526956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.617676 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -129.836 Base-Backbone interact. energy: 0.166 local terms energy: -140.984983 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -36.308 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -454.185779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.185779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398690 (E_RNA) where: Base-Base interactions energy: -328.346 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.206 local terms energy: -130.626640 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -461.568184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.568184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.887560 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.458 local terms energy: -129.670850 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 6.319 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -403.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940025 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -100.821 Base-Backbone interact. energy: 1.737 local terms energy: -106.916091 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -29.658 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -436.942431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.942431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455453 (E_RNA) where: Base-Base interactions energy: -320.265 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.473 local terms energy: -126.716503 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 10.513 (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: 6 Temperature: 1.150000 Total energy: -380.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859332 (E_RNA) where: Base-Base interactions energy: -290.483 where: short stacking energy: -93.842 Base-Backbone interact. energy: -0.817 local terms energy: -102.694879 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -449.287089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.287089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.951062 (E_RNA) where: Base-Base interactions energy: -329.261 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.235 local terms energy: -125.454886 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -416.374670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.374670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707752 (E_RNA) where: Base-Base interactions energy: -305.464 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.581 local terms energy: -115.884429 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -352.430062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.430062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.964404 (E_RNA) where: Base-Base interactions energy: -261.595 where: short stacking energy: -90.134 Base-Backbone interact. energy: 0.399 local terms energy: -98.768476 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 7.534 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -275.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.974463 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -59.750 Base-Backbone interact. energy: -1.158 local terms energy: -108.217082 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -490.833654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519110 (E_RNA) where: Base-Base interactions energy: -356.139 where: short stacking energy: -141.695 Base-Backbone interact. energy: 0.159 local terms energy: -141.539806 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -485.668516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587586 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.197 local terms energy: -136.987790 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.201 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -467.756490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.756490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954902 (E_RNA) where: Base-Base interactions energy: -325.278 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.387 local terms energy: -146.410876 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -438.457687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.457687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.331384 (E_RNA) where: Base-Base interactions energy: -318.860 where: short stacking energy: -106.340 Base-Backbone interact. energy: 1.375 local terms energy: -128.846092 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -370.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.912569 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -89.584 Base-Backbone interact. energy: 0.664 local terms energy: -111.028340 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.493213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.317432 (E_RNA) where: Base-Base interactions energy: -315.449 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.000 local terms energy: -132.869185 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 6.824 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -420.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876134 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.075 local terms energy: -104.187706 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -436.712454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.712454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.193193 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -118.269 Base-Backbone interact. energy: -1.282 local terms energy: -124.101905 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663296 (E_RNA) where: Base-Base interactions energy: -319.531 where: short stacking energy: -120.229 Base-Backbone interact. energy: -1.001 local terms energy: -109.131568 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -315.303002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166525 (E_RNA) where: Base-Base interactions energy: -226.428 where: short stacking energy: -84.247 Base-Backbone interact. energy: 0.167 local terms energy: -103.905744 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 14.864 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -499.388813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364496 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.017 local terms energy: -142.081971 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -473.163392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944166 (E_RNA) where: Base-Base interactions energy: -344.267 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.980 local terms energy: -135.697265 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -437.357964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.357964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.202755 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.795 local terms energy: -121.893590 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -433.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.054217 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.593 local terms energy: -128.119785 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -460.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.446236 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.314 local terms energy: -128.695360 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -379.884468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.884468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.019452 (E_RNA) where: Base-Base interactions energy: -287.720 where: short stacking energy: -92.062 Base-Backbone interact. energy: 4.201 local terms energy: -107.500281 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -468.733242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.733242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092566 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.326 local terms energy: -129.589230 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -410.806701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.402743 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.175 local terms energy: -121.745684 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -449.599088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.599088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157719 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -122.091 Base-Backbone interact. energy: 0.323 local terms energy: -127.348310 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -38.510 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.964927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.964927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.456682 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -83.502 Base-Backbone interact. energy: -2.795 local terms energy: -103.176587 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 14.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -490.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464942 (E_RNA) where: Base-Base interactions energy: -356.016 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.050 local terms energy: -136.399371 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 2.114 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -476.124481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.124481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740043 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -131.210 Base-Backbone interact. energy: -1.443 local terms energy: -129.530467 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -451.990757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.500649 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.346 local terms energy: -128.520386 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -486.059154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360921 (E_RNA) where: Base-Base interactions energy: -362.603 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.404 local terms energy: -128.353273 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -431.189722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.189722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.217825 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.318 local terms energy: -120.966921 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.248 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -502.464058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.464058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.633168 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.232 local terms energy: -138.156909 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.471356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.471356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.642857 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.075 local terms energy: -125.061182 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 16.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -452.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419856 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -118.850 Base-Backbone interact. energy: -1.062 local terms energy: -120.659555 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -459.784620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.784620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.071083 (E_RNA) where: Base-Base interactions energy: -342.656 where: short stacking energy: -124.870 Base-Backbone interact. energy: 0.544 local terms energy: -119.972053 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -338.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.226125 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -105.839 Base-Backbone interact. energy: 1.892 local terms energy: -95.957241 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 22.026 (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: 10 Temperature: 0.900000 Total energy: -475.308503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.146671 (E_RNA) where: Base-Base interactions energy: -342.518 where: short stacking energy: -133.302 Base-Backbone interact. energy: 0.333 local terms energy: -144.998365 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -489.254905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685037 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.028 local terms energy: -123.159891 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -485.608053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.608053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424970 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.555 local terms energy: -134.763170 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -447.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040702 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.232 local terms energy: -117.888279 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 9.929 (S_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: 10 Temperature: 1.100000 Total energy: -546.510984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.189243 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.006 local terms energy: -150.172795 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -417.544669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.544669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.529226 (E_RNA) where: Base-Base interactions energy: -293.517 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.484 local terms energy: -130.528878 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -475.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.967738 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.399 local terms energy: -127.729588 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -38.579 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -401.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.588106 (E_RNA) where: Base-Base interactions energy: -295.482 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.131 local terms energy: -110.974429 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -450.862062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.862062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.457009 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.006 local terms energy: -119.066163 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.017 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -344.508304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.508304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.810476 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -97.530 Base-Backbone interact. energy: -1.264 local terms energy: -110.055995 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 20.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -482.365057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272725 (E_RNA) where: Base-Base interactions energy: -335.374 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.419 local terms energy: -155.480692 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -491.850653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.653089 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -130.342 Base-Backbone interact. energy: 0.875 local terms energy: -122.354492 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -495.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.307066 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -129.336 Base-Backbone interact. energy: -2.095 local terms energy: -143.449667 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 7.694 (S_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: 11 Temperature: 1.050000 Total energy: -560.182491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372151 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.157 local terms energy: -153.120428 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -434.507714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.507714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.697495 (E_RNA) where: Base-Base interactions energy: -325.321 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.370 local terms energy: -120.006793 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 11.190 (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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -479.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570489 (E_RNA) where: Base-Base interactions energy: -349.507 where: short stacking energy: -134.192 Base-Backbone interact. energy: 3.158 local terms energy: -139.220966 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 6.257 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -432.883066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.883066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447289 (E_RNA) where: Base-Base interactions energy: -309.670 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.056 local terms energy: -130.721495 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 7.564 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -464.661526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.661526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900380 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.080 local terms energy: -115.849074 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -390.859936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.859936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.919532 (E_RNA) where: Base-Base interactions energy: -292.805 where: short stacking energy: -103.071 Base-Backbone interact. energy: 0.140 local terms energy: -104.254949 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -333.116379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.116379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.891461 (E_RNA) where: Base-Base interactions energy: -238.356 where: short stacking energy: -91.013 Base-Backbone interact. energy: -1.943 local terms energy: -101.591869 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -509.895380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.895380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.082131 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.116 local terms energy: -143.852472 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -465.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241609 (E_RNA) where: Base-Base interactions energy: -329.851 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.817 local terms energy: -141.574444 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 7.063 (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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -566.374282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.374282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760021 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.041 local terms energy: -152.135486 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.782 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -495.216151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.216151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895722 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -139.624 Base-Backbone interact. energy: -1.860 local terms energy: -136.980971 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -487.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530579 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -126.992 Base-Backbone interact. energy: 0.855 local terms energy: -147.670939 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -435.220311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.220311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.135076 (E_RNA) where: Base-Base interactions energy: -310.795 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.028 local terms energy: -128.312195 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -497.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724932 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.169 local terms energy: -134.639270 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -43.316 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -427.713362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.713362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.607050 (E_RNA) where: Base-Base interactions energy: -303.055 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.009 local terms energy: -133.543528 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -387.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150745 (E_RNA) where: Base-Base interactions energy: -276.591 where: short stacking energy: -97.736 Base-Backbone interact. energy: 0.096 local terms energy: -116.655868 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -324.085231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.085231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.683584 (E_RNA) where: Base-Base interactions energy: -226.738 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.792 local terms energy: -110.442737 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -515.034405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344829 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -128.450 Base-Backbone interact. energy: 1.023 local terms energy: -152.998165 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -578.776607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053971 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.280 local terms energy: -162.589217 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.689 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -462.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.543491 (E_RNA) where: Base-Base interactions energy: -342.785 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.683 local terms energy: -125.076147 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 6.455 (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: 13 Temperature: 1.050000 Total energy: -502.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165935 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.654 local terms energy: -141.711719 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -489.351081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448749 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -129.741 Base-Backbone interact. energy: -2.236 local terms energy: -130.338667 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -514.687875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651500 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.084 local terms energy: -129.214690 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -425.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076165 (E_RNA) where: Base-Base interactions energy: -312.469 where: short stacking energy: -109.343 Base-Backbone interact. energy: 3.201 local terms energy: -121.807921 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -445.987283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.987283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.908956 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.102 local terms energy: -107.842348 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -430.271962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.271962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523291 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.040 local terms energy: -113.780510 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -371.979642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077478 (E_RNA) where: Base-Base interactions energy: -280.957 where: short stacking energy: -98.580 Base-Backbone interact. energy: 0.893 local terms energy: -100.228250 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -580.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305345 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.002 local terms energy: -168.127500 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -499.139113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635333 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.128 local terms energy: -131.191564 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -504.458155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.666774 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.280 local terms energy: -143.301545 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -444.172490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.172490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.349491 (E_RNA) where: Base-Base interactions energy: -319.662 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.063 local terms energy: -128.625190 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -544.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095451 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.099 local terms energy: -155.375766 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -484.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757995 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -139.562 Base-Backbone interact. energy: 0.551 local terms energy: -136.064614 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -453.518439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.814579 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.110 local terms energy: -124.095792 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.473724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.356501 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -114.399 Base-Backbone interact. energy: 1.337 local terms energy: -111.854198 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 6.883 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -487.613010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373346 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.065 local terms energy: -128.278344 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -412.233779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.233779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.562131 (E_RNA) where: Base-Base interactions energy: -302.594 where: short stacking energy: -99.073 Base-Backbone interact. energy: -1.364 local terms energy: -112.863825 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -582.288251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465609 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -163.723193 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.818 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -492.277106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.257474 (E_RNA) where: Base-Base interactions energy: -364.900 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.023 local terms energy: -131.333857 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -502.395343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044966 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.337 local terms energy: -137.048054 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.231337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981992 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -153.854 Base-Backbone interact. energy: 1.781 local terms energy: -139.280025 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -443.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937373 (E_RNA) where: Base-Base interactions energy: -320.064 where: short stacking energy: -117.531 Base-Backbone interact. energy: 1.474 local terms energy: -131.347586 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -489.262131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.262131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.460878 (E_RNA) where: Base-Base interactions energy: -354.786 where: short stacking energy: -127.173 Base-Backbone interact. energy: 0.048 local terms energy: -137.722427 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -465.304349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.499436 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.089 local terms energy: -139.267728 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -522.087999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964752 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.217 local terms energy: -135.725023 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -425.462853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920932 (E_RNA) where: Base-Base interactions energy: -312.222 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.560 local terms energy: -115.139183 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -31.310 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -413.294485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.294485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.841169 (E_RNA) where: Base-Base interactions energy: -318.384 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.685 local terms energy: -102.990388 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -575.259720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591593 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.133 local terms energy: -156.014212 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.460 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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -496.675297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.675297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141806 (E_RNA) where: Base-Base interactions energy: -358.862 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.035 local terms energy: -141.245434 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -559.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623881 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -155.204 Base-Backbone interact. energy: 1.093 local terms energy: -153.078587 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -491.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.443420 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -128.757 Base-Backbone interact. energy: -1.011 local terms energy: -136.580141 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.045 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -480.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037737 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -136.581 Base-Backbone interact. energy: 3.556 local terms energy: -132.265773 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -436.115540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.921826 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -114.234 Base-Backbone interact. energy: 2.562 local terms energy: -130.999596 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.038 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -517.797617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965835 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.017 local terms energy: -127.407594 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -42.596 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -446.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.675682 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -122.147 Base-Backbone interact. energy: -1.316 local terms energy: -124.042141 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -435.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.685561 (E_RNA) where: Base-Base interactions energy: -309.964 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.084 local terms energy: -129.804709 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -404.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267630 (E_RNA) where: Base-Base interactions energy: -306.122 where: short stacking energy: -110.443 Base-Backbone interact. energy: 0.545 local terms energy: -108.690516 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -583.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066538 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.010 local terms energy: -168.579020 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -568.025100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388567 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.000 local terms energy: -160.779002 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -495.784683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855534 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.006 local terms energy: -136.459174 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -494.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.768470 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.337 local terms energy: -140.726543 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -480.766121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.670832 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -130.877 Base-Backbone interact. energy: 0.550 local terms energy: -130.097651 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -555.614313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798094 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.578 local terms energy: -147.542688 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -425.578462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.361514 (E_RNA) where: Base-Base interactions energy: -307.233 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.249 local terms energy: -123.879761 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 5.783 (S_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: 17 Temperature: 1.250000 Total energy: -462.932386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.932386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.386999 (E_RNA) where: Base-Base interactions energy: -328.626 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.102 local terms energy: -139.658347 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -427.363722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.363722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573471 (E_RNA) where: Base-Base interactions energy: -299.169 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.911 local terms energy: -138.493499 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -424.339359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.339359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973183 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -116.604 Base-Backbone interact. energy: 4.588 local terms energy: -116.879510 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -584.168054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533883 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.000 local terms energy: -170.452905 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -576.353799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965504 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.009 local terms energy: -164.913809 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.453 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -503.312673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.638959 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -135.192 Base-Backbone interact. energy: -1.649 local terms energy: -143.605388 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 6.326 (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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -479.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734097 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.297 local terms energy: -134.313675 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -551.179126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772551 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.006 local terms energy: -156.915745 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -488.977799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297567 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.418 local terms energy: -137.830618 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -485.292306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183742 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -136.414 Base-Backbone interact. energy: -1.304 local terms energy: -137.406974 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -410.129590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.129590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.206611 (E_RNA) where: Base-Base interactions energy: -315.061 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.188 local terms energy: -99.956822 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 5.077 (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: 18 Temperature: 1.300000 Total energy: -426.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.917752 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -122.379 Base-Backbone interact. energy: 4.609 local terms energy: -119.941863 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 6.653 (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: 18 Temperature: 1.350000 Total energy: -438.757910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.757910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735816 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.087 local terms energy: -120.106945 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -583.407186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007991 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -162.303883 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -576.113043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669043 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.007 local terms energy: -161.810428 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.129 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -523.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072051 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.730 local terms energy: -151.859339 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -551.321922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677563 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.003 local terms energy: -141.874615 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -477.145056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.145056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170232 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.014 local terms energy: -129.848286 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -496.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529514 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.106 local terms energy: -135.606456 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -480.566093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366566 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.239 local terms energy: -118.866170 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -450.506897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.506897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617335 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -117.344 Base-Backbone interact. energy: -0.161 local terms energy: -119.910045 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -414.469228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.469228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.442898 (E_RNA) where: Base-Base interactions energy: -298.871 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.112 local terms energy: -122.571331 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -447.813612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.813612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.844191 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -124.369 Base-Backbone interact. energy: -0.144 local terms energy: -115.738033 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -583.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632454 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.001 local terms energy: -162.538355 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -572.915895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585817 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.211 local terms energy: -154.914024 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.508 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -574.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811587 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.124 local terms energy: -161.022197 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -511.699935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704351 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.991 local terms energy: -143.723337 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -518.023330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082681 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.146 local terms energy: -148.920437 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -40.978 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -474.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.301530 (E_RNA) where: Base-Base interactions energy: -353.165 where: short stacking energy: -126.231 Base-Backbone interact. energy: 0.944 local terms energy: -126.080107 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.050 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -475.348124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.941205 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -125.419 Base-Backbone interact. energy: 5.318 local terms energy: -136.341820 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 4.593 (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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -456.190809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.190809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236089 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.906 local terms energy: -128.357689 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 5.045 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -451.833108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.113283 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.276 local terms energy: -107.792300 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -407.554917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.554917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.707139 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -114.149 Base-Backbone interact. energy: 0.651 local terms energy: -135.454347 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.691968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959879 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.008 local terms energy: -164.069150 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -580.281788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576933 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -157.990924 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -569.085892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920791 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.002 local terms energy: -156.471923 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.499 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -556.437036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076969 (E_RNA) where: Base-Base interactions energy: -398.864 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.005 local terms energy: -158.207778 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -504.995962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.995962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283823 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -138.479 Base-Backbone interact. energy: -2.096 local terms energy: -135.355611 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -477.736417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.551875 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -126.508 Base-Backbone interact. energy: 0.827 local terms energy: -132.040041 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -464.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.678716 (E_RNA) where: Base-Base interactions energy: -341.328 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.077 local terms energy: -127.273156 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -506.061016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752539 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.569 local terms energy: -133.132372 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -469.747967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552762 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -132.934 Base-Backbone interact. energy: 0.772 local terms energy: -119.840935 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -35.662 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -423.347772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.347772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.214265 (E_RNA) where: Base-Base interactions energy: -316.645 where: short stacking energy: -119.064 Base-Backbone interact. energy: 1.409 local terms energy: -116.978633 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 8.866 (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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -587.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390779 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.000 local terms energy: -165.239305 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -578.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557260 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.224690 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -571.059474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251433 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.280 local terms energy: -154.481383 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -534.740554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.740554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.292030 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.040 local terms energy: -136.668733 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -489.982065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400026 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.281 local terms energy: -133.327666 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 3.418 (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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -492.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247948 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -132.895 Base-Backbone interact. energy: -1.742 local terms energy: -132.977995 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -43.408 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -533.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102056 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.479 local terms energy: -145.321245 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.844 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -457.570845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.371415 (E_RNA) where: Base-Base interactions energy: -338.685 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.700 local terms energy: -126.986748 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 8.801 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -422.530384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.530384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250886 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.591 local terms energy: -121.335639 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 13.721 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -448.533336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.751603 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -109.730 Base-Backbone interact. energy: 0.423 local terms energy: -123.945748 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -585.644728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939416 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.001 local terms energy: -161.856184 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -580.459520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782109 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.000 local terms energy: -165.471865 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -578.397591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857776 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.041 local terms energy: -165.480198 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.304 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -542.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951937 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.014 local terms energy: -148.364629 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -497.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938254 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.308 local terms energy: -134.261477 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -534.442709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378373 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.703 local terms energy: -137.775454 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -490.395758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639233 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.875 local terms energy: -135.577703 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -473.704779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.704779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.103249 (E_RNA) where: Base-Base interactions energy: -340.902 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.154 local terms energy: -137.047499 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -449.117403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.117403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099613 (E_RNA) where: Base-Base interactions energy: -318.892 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.173 local terms energy: -134.034794 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -436.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.265028 (E_RNA) where: Base-Base interactions energy: -334.997 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.095 local terms energy: -107.172921 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -579.806155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004920 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.003 local terms energy: -160.743961 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -582.268180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414693 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.619 local terms energy: -158.263259 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -568.994358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279620 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.296650 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.732308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031023 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.094 local terms energy: -147.460310 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -542.891874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507360 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.507 local terms energy: -144.457597 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -479.830438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.830438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509287 (E_RNA) where: Base-Base interactions energy: -356.592 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.256 local terms energy: -124.708168 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -472.967165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.967165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.770567 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -133.531 Base-Backbone interact. energy: 0.075 local terms energy: -139.996657 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -507.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.885837 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.477 local terms energy: -132.216931 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -470.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.659958 (E_RNA) where: Base-Base interactions energy: -342.926 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.983 local terms energy: -127.750204 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -423.567751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.567751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.422198 (E_RNA) where: Base-Base interactions energy: -320.412 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.024 local terms energy: -107.986808 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -6.658 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -582.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921372 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.125 local terms energy: -159.452964 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.979 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -574.764434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317693 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.280 local terms energy: -164.329513 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -570.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778022 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.042 local terms energy: -156.584567 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -533.113532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.475987 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.334 local terms energy: -137.445549 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -549.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549933 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.015 local terms energy: -143.534281 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -496.865034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216722 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.784 local terms energy: -131.520427 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -486.539659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.539659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164730 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -126.508 Base-Backbone interact. energy: 2.920 local terms energy: -138.606292 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -498.024923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531649 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.272 local terms energy: -134.079842 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -461.503799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.503799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.645857 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -125.661 Base-Backbone interact. energy: 5.148 local terms energy: -132.032638 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.142 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -449.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205902 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -128.374 Base-Backbone interact. energy: 5.745 local terms energy: -133.460236 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.526893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093580 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.158 local terms energy: -168.103772 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.731 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -581.770713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046653 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.006 local terms energy: -161.722240 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -578.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.046200 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.003 local terms energy: -167.921481 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -546.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216394 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.337 local terms energy: -157.281136 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -545.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022023 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.090 local terms energy: -148.114117 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -505.835361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223670 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -137.834 Base-Backbone interact. energy: 0.054 local terms energy: -136.121719 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -513.830619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948828 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.201 local terms energy: -142.383351 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -464.417698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.417698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762405 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.054 local terms energy: -131.377064 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -474.733014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646095 (E_RNA) where: Base-Base interactions energy: -348.208 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.268 local terms energy: -133.169582 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -444.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.037499 (E_RNA) where: Base-Base interactions energy: -332.072 where: short stacking energy: -121.130 Base-Backbone interact. energy: 1.648 local terms energy: -116.614130 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.251 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -586.702295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087466 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.838371 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -578.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617381 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.000 local terms energy: -159.487765 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.960 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -573.424721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055548 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.290 local terms energy: -155.242165 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -566.720299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971131 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.618907 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -536.158380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267748 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.273 local terms energy: -142.250917 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -43.529 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -510.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494082 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.348 local terms energy: -131.393284 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -493.311994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615921 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -130.207 Base-Backbone interact. energy: 1.706 local terms energy: -131.434260 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.383 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -461.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361039 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -124.724 Base-Backbone interact. energy: 4.366 local terms energy: -133.537869 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -441.198645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.877846 (E_RNA) where: Base-Base interactions energy: -317.218 where: short stacking energy: -109.203 Base-Backbone interact. energy: -0.476 local terms energy: -133.419265 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -445.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.890247 (E_RNA) where: Base-Base interactions energy: -332.306 where: short stacking energy: -125.689 Base-Backbone interact. energy: 0.334 local terms energy: -115.918764 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -36.112 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.746694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135957 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.000 local terms energy: -158.352958 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -577.984247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.367985 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.122 local terms energy: -166.067770 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.781 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -573.304012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487720 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.094567 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.978 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -562.009716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152429 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.046 local terms energy: -150.992512 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -551.271195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860148 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.475 local terms energy: -152.634562 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.260 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: 28 Temperature: 1.150000 Total energy: -523.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341004 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.575 local terms energy: -136.208587 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -43.935 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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -474.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673650 (E_RNA) where: Base-Base interactions energy: -348.275 where: short stacking energy: -132.365 Base-Backbone interact. energy: 2.246 local terms energy: -130.644502 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -490.729146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.729146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375895 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -137.285 Base-Backbone interact. energy: 5.018 local terms energy: -136.615943 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -441.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.241544 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -131.203 Base-Backbone interact. energy: 4.545 local terms energy: -117.441251 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -434.900889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.365995 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.162 local terms energy: -114.515648 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -31.484 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -584.779830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996792 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.291 local terms energy: -161.696258 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -588.729277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259941 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.003 local terms energy: -175.302015 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.987 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -573.362208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718704 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.172 local terms energy: -159.731987 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.829 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -543.066393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646650 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.336 local terms energy: -150.547067 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -45.981 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -560.066291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404041 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.280 local terms energy: -155.217515 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -528.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.583502 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.371 local terms energy: -144.449330 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -40.640 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -470.040863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.965084 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.116 local terms energy: -133.862464 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.666 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -453.630817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.630817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.880607 (E_RNA) where: Base-Base interactions energy: -342.118 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.258 local terms energy: -118.504634 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -483.613322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749075 (E_RNA) where: Base-Base interactions energy: -344.605 where: short stacking energy: -123.528 Base-Backbone interact. energy: 1.013 local terms energy: -143.156510 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -429.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.368836 (E_RNA) where: Base-Base interactions energy: -319.057 where: short stacking energy: -112.853 Base-Backbone interact. energy: 0.003 local terms energy: -120.314321 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 10.015 (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: 30 Temperature: 0.900000 Total energy: -592.160587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308709 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.211 local terms energy: -170.777081 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -582.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.635039 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.019057 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -566.400741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718572 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.453411 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -542.610090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993218 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.181 local terms energy: -140.598080 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -564.670543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091554 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.052 local terms energy: -156.995953 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -539.671977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.671977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578266 (E_RNA) where: Base-Base interactions energy: -386.642 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.578 local terms energy: -153.358198 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -481.222318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780984 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -134.619 Base-Backbone interact. energy: 4.998 local terms energy: -123.920549 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -35.400 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -454.748223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.748223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875892 (E_RNA) where: Base-Base interactions energy: -350.309 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.274 local terms energy: -107.293074 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -465.642081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550608 (E_RNA) where: Base-Base interactions energy: -339.243 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.774 local terms energy: -129.532997 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.909 (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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -433.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.582285 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -110.884 Base-Backbone interact. energy: 1.549 local terms energy: -126.261135 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -586.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015315 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.565181 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -579.298369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587963 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.174 local terms energy: -166.574046 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.127 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -579.020709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795016 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.002 local terms energy: -161.748563 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.919 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -572.424673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714246 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.004 local terms energy: -151.038222 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.237 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -532.485165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045124 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.129 local terms energy: -144.753510 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -43.117 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -486.865965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.865965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.515994 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -122.045 Base-Backbone interact. energy: 2.448 local terms energy: -130.458810 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -520.488206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.101130 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.764 local terms energy: -129.665248 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -480.986033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.986033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949490 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -119.584 Base-Backbone interact. energy: 0.652 local terms energy: -146.291504 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -467.185931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.185931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221860 (E_RNA) where: Base-Base interactions energy: -352.297 where: short stacking energy: -129.232 Base-Backbone interact. energy: 4.936 local terms energy: -121.861816 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -418.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901240 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.206 local terms energy: -118.039415 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -582.927075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245812 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.592 local terms energy: -155.162894 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -575.700406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989553 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.892860 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017456 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.516328 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -52.938 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -576.402754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672106 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.122 local terms energy: -164.433518 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.281 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -489.640441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.640441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424256 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -131.186 Base-Backbone interact. energy: -0.424 local terms energy: -137.258533 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.707 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -552.723948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835238 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.406 local terms energy: -150.129006 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -525.990869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749247 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -150.934 Base-Backbone interact. energy: 3.198 local terms energy: -141.446182 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -44.933 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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -477.931246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835125 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.078 local terms energy: -133.040737 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -35.887 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -461.709320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544471 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -118.352 Base-Backbone interact. energy: -1.104 local terms energy: -132.628146 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -397.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817966 (E_RNA) where: Base-Base interactions energy: -291.624 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.277 local terms energy: -109.919546 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -588.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323344 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.001 local terms energy: -164.473147 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -584.637576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735952 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.000 local terms energy: -165.357329 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.806 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -578.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459360 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -155.584197 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -574.614002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767541 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.011 local terms energy: -151.570275 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -491.549382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.549382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706256 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -128.762 Base-Backbone interact. energy: 0.723 local terms energy: -140.471976 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -530.454815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790888 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.368 local terms energy: -139.558954 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -535.617271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628370 (E_RNA) where: Base-Base interactions energy: -386.816 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.307 local terms energy: -149.504957 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -492.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017091 (E_RNA) where: Base-Base interactions energy: -361.653 where: short stacking energy: -130.774 Base-Backbone interact. energy: 0.738 local terms energy: -134.101960 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -467.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.324182 (E_RNA) where: Base-Base interactions energy: -345.490 where: short stacking energy: -123.364 Base-Backbone interact. energy: 0.138 local terms energy: -122.972999 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -403.732846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.732846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.061835 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -111.638 Base-Backbone interact. energy: 2.521 local terms energy: -116.072899 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 9.329 (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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519917 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.199 local terms energy: -164.197624 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -577.495246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958274 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.042 local terms energy: -155.299191 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.463 (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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -578.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432434 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.001 local terms energy: -162.837754 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -565.774493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445724 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.244 local terms energy: -155.531031 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -535.962213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417195 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.009 local terms energy: -138.281576 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -500.207283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.207283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018327 (E_RNA) where: Base-Base interactions energy: -362.157 where: short stacking energy: -135.052 Base-Backbone interact. energy: 1.142 local terms energy: -140.003616 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.148 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -495.595954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956071 (E_RNA) where: Base-Base interactions energy: -348.922 where: short stacking energy: -133.892 Base-Backbone interact. energy: 1.637 local terms energy: -150.671111 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -39.204 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -528.677930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.677930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103251 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.305 local terms energy: -145.251549 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -470.177915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540782 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -125.557 Base-Backbone interact. energy: 0.468 local terms energy: -123.905048 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -403.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.456732 (E_RNA) where: Base-Base interactions energy: -292.434 where: short stacking energy: -114.634 Base-Backbone interact. energy: 1.232 local terms energy: -126.255175 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 13.970 (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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.067309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447703 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.698805 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -587.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962545 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.003 local terms energy: -160.609499 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.896846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310509 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.042 local terms energy: -154.142296 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -571.850365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272047 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.281 local terms energy: -164.946963 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.534 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -540.201288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.421011 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.967 local terms energy: -139.212530 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -504.590742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.336027 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.426 local terms energy: -141.883429 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -489.876634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.876634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900185 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.363 local terms energy: -141.166857 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.949 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -502.015373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.015373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.745944 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.727 local terms energy: -123.130856 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -451.336412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.140923 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.546 local terms energy: -127.403288 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -390.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305581 (E_RNA) where: Base-Base interactions energy: -296.027 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.198 local terms energy: -100.080746 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -28.566 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: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -581.100825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713330 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -163.068680 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.420 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341729 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.001 local terms energy: -165.894570 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -569.640176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718916 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.003 local terms energy: -156.657962 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.845 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -563.848100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.355441 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.001 local terms energy: -158.451670 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -48.098 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -539.778396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145388 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.405 local terms energy: -147.420667 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -45.181 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -500.619358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.457260 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -134.300 Base-Backbone interact. energy: 1.303 local terms energy: -140.064524 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -504.431817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271340 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.365 local terms energy: -136.578074 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -46.058 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -473.821267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192392 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.970 local terms energy: -132.003225 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -469.342772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.342772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.022056 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.015 local terms energy: -113.903802 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -399.082495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.082495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345203 (E_RNA) where: Base-Base interactions energy: -294.347 where: short stacking energy: -112.258 Base-Backbone interact. energy: 1.555 local terms energy: -112.553803 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -587.713214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753206 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.239 local terms energy: -167.690357 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -572.041777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183966 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.000 local terms energy: -155.914773 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257571 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -154.148 Base-Backbone interact. energy: 0.950 local terms energy: -159.584405 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.683 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -565.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379768 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.001 local terms energy: -159.661698 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471895 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.352 local terms energy: -143.438426 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -43.159 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: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564850 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.211 local terms energy: -138.735581 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -44.374 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -504.905721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.905721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784976 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -133.944 Base-Backbone interact. energy: 0.015 local terms energy: -136.742423 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -481.276304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.153283 (E_RNA) where: Base-Base interactions energy: -355.149 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.021 local terms energy: -126.982527 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -460.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.215538 (E_RNA) where: Base-Base interactions energy: -341.547 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.526 local terms energy: -125.142903 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 7.048 (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: 37 Temperature: 1.350000 Total energy: -388.835181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.015364 (E_RNA) where: Base-Base interactions energy: -269.869 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.628 local terms energy: -128.518572 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 10.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -590.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260059 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.003 local terms energy: -167.674162 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.759 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.354390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666260 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.000 local terms energy: -165.711806 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.627612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910452 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.034 local terms energy: -145.003233 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.283 (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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -569.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421155 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.001 local terms energy: -153.737421 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.329 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -541.317946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544462 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.646 local terms energy: -143.616464 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -507.541074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178234 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.739 local terms energy: -143.137159 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -494.455309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123351 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.248 local terms energy: -140.059431 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -472.628582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.062370 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -127.756 Base-Backbone interact. energy: 0.508 local terms energy: -130.751088 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -469.239543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.239543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.424917 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -136.219 Base-Backbone interact. energy: 0.934 local terms energy: -112.338976 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -34.050 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -373.166274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.929162 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.011 local terms energy: -105.443652 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -588.930260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210645 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.000 local terms energy: -164.892081 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.559 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -567.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221514 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.042 local terms energy: -158.717253 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -579.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907821 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.239 local terms energy: -160.671382 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -563.887736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154958 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.577 local terms energy: -147.362305 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -542.170716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380573 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.212 local terms energy: -136.132889 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -494.017757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259614 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -126.376 Base-Backbone interact. energy: 1.704 local terms energy: -125.615485 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -538.901676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084884 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.288 local terms energy: -137.444070 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -476.737212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.737212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981208 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -130.337 Base-Backbone interact. energy: 7.248 local terms energy: -141.315017 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -466.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.981388 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.837 local terms energy: -126.633895 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -384.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074243 (E_RNA) where: Base-Base interactions energy: -269.499 where: short stacking energy: -93.283 Base-Backbone interact. energy: -1.091 local terms energy: -123.483317 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -597.982799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519002 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.041 local terms energy: -167.159807 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.643 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -566.791504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997372 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.008 local terms energy: -157.853860 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.917 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -575.745023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824718 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -152.785828 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -567.384781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751130 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.587 local terms energy: -158.221716 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -47.677 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -536.931015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168277 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.024 local terms energy: -142.456336 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -504.988442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882759 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.050 local terms energy: -142.788854 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -528.555827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635948 (E_RNA) where: Base-Base interactions energy: -385.503 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.255 local terms energy: -143.878616 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -465.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.484759 (E_RNA) where: Base-Base interactions energy: -342.513 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.243 local terms energy: -127.729531 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -461.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025053 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -123.055 Base-Backbone interact. energy: 2.150 local terms energy: -118.290632 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -384.241011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.335868 (E_RNA) where: Base-Base interactions energy: -280.988 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.334 local terms energy: -111.572766 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -583.001180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152831 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.168140 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -575.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135982 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.000 local terms energy: -162.510102 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -564.433152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825884 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.001 local terms energy: -157.496460 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -572.411425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820882 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.041 local terms energy: -168.043471 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -536.427953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857203 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -146.653 Base-Backbone interact. energy: -0.004 local terms energy: -140.176358 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -530.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013797 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.028 local terms energy: -148.813279 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -503.223652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.223652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236948 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.835 local terms energy: -140.347140 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -463.957157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.713583 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -119.241 Base-Backbone interact. energy: 0.740 local terms energy: -139.666145 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -38.757 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -466.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.461476 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -127.832 Base-Backbone interact. energy: 0.196 local terms energy: -130.224163 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.891 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -358.588738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.588738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591857 (E_RNA) where: Base-Base interactions energy: -247.792 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.498 local terms energy: -118.301955 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933013 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.000 local terms energy: -164.681784 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.836680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989314 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.042 local terms energy: -166.329287 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -574.944330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196963 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.079 local terms energy: -154.291700 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.011 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -562.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099265 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.003 local terms energy: -152.360271 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -48.653 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -541.990243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409175 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.291 local terms energy: -151.601340 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236079 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.004 local terms energy: -136.640365 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.638 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -503.166880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024996 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.378 local terms energy: -131.900258 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -465.736136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.945055 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.688 local terms energy: -132.555605 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -467.043059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.043059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.209902 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -117.207 Base-Backbone interact. energy: 2.328 local terms energy: -129.630002 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -35.325 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -391.607856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.747899 (E_RNA) where: Base-Base interactions energy: -282.623 where: short stacking energy: -102.887 Base-Backbone interact. energy: 0.659 local terms energy: -117.783724 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -588.749876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299931 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -167.764473 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -573.945294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109760 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.006 local terms energy: -150.836673 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.831 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: 43 Temperature: 1.000000 Total energy: -571.445043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618175 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.969006 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -566.828271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381815 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.005 local terms energy: -151.266854 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -541.767677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504695 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.398 local terms energy: -140.419788 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -521.126574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509279 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.496 local terms energy: -140.402470 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.838 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -548.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187069 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.040 local terms energy: -152.805542 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -49.529 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -473.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.273464 (E_RNA) where: Base-Base interactions energy: -347.553 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.254 local terms energy: -126.466808 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -459.216867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.216867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.996526 (E_RNA) where: Base-Base interactions energy: -334.062 where: short stacking energy: -124.172 Base-Backbone interact. energy: 0.158 local terms energy: -128.092015 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -374.000627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155018 (E_RNA) where: Base-Base interactions energy: -273.183 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.286 local terms energy: -112.686060 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 12.154 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -594.162320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405817 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.003 local terms energy: -172.916807 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -575.028907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221349 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -152.473461 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -566.986634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174350 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.004 local terms energy: -153.329952 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -48.170 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.547841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789074 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.002 local terms energy: -148.435951 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -526.122132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547425 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -136.304 Base-Backbone interact. energy: 3.759 local terms energy: -145.183666 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -40.994 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -532.650306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089958 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.291 local terms energy: -143.464758 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -548.910660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970092 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.071 local terms energy: -144.356012 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.767 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -469.096928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026110 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.306 local terms energy: -128.361604 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -489.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691839 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.982 local terms energy: -126.652941 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.877 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -387.512118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.512118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.918072 (E_RNA) where: Base-Base interactions energy: -287.050 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.198 local terms energy: -108.670048 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -589.820417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060685 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.001 local terms energy: -174.847372 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -576.688396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142134 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.044 local terms energy: -153.447799 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.848206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210761 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.000 local terms energy: -161.719619 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -530.654903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443373 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.806 local terms energy: -153.585911 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -564.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601862 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.220 local terms energy: -153.215094 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -553.316097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601435 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.382 local terms energy: -146.374802 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -520.985032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.985032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270211 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.232 local terms energy: -132.713788 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -469.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.536049 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.684 local terms energy: -133.989911 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 5.526 (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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -460.776346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.776346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509966 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -119.766 Base-Backbone interact. energy: 1.859 local terms energy: -125.935770 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -378.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.671110 (E_RNA) where: Base-Base interactions energy: -275.237 where: short stacking energy: -87.487 Base-Backbone interact. energy: 1.948 local terms energy: -112.382598 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -589.362190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704263 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.002 local terms energy: -164.025684 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -587.961850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402352 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -165.337721 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -566.745901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901223 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.156 local terms energy: -151.836379 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.505 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: 46 Temperature: 1.050000 Total energy: -531.177672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.177672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505263 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -143.937 Base-Backbone interact. energy: -1.497 local terms energy: -138.880409 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -39.568 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -557.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393191 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.289 local terms energy: -151.855803 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -551.466854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.965185 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.002 local terms energy: -148.709333 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -535.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.977393 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.304 local terms energy: -146.009217 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -46.276 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -493.153446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454540 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.490 local terms energy: -132.110215 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -476.148938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721857 (E_RNA) where: Base-Base interactions energy: -349.354 where: short stacking energy: -133.743 Base-Backbone interact. energy: 1.695 local terms energy: -132.062981 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -381.095377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.485796 (E_RNA) where: Base-Base interactions energy: -285.583 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.320 local terms energy: -107.582838 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -582.082990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562698 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.000 local terms energy: -164.025626 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942075 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.357619 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.819 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -567.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101099 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.001 local terms energy: -159.691370 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.783 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -558.965923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378757 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.007 local terms energy: -155.806710 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.613 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -521.380185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823478 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.096 local terms energy: -144.277100 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -38.751 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -548.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535551 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.003 local terms energy: -151.041611 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -514.807864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.807864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899371 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.188 local terms energy: -129.617777 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -482.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060315 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -127.722 Base-Backbone interact. energy: 0.888 local terms energy: -136.500058 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -483.793706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245052 (E_RNA) where: Base-Base interactions energy: -358.483 where: short stacking energy: -125.136 Base-Backbone interact. energy: 0.156 local terms energy: -125.918306 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -37.353 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -384.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008746 (E_RNA) where: Base-Base interactions energy: -287.962 where: short stacking energy: -108.324 Base-Backbone interact. energy: 4.683 local terms energy: -109.729316 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -594.216891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402352 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.004 local terms energy: -168.680562 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -50.600 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: 48 Temperature: 0.950000 Total energy: -576.543770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807663 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.002 local terms energy: -159.274765 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.765 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -581.628832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787879 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.270 local terms energy: -160.529448 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.318 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -572.840512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025097 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.004 local terms energy: -157.574569 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.982 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673507 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.000 local terms energy: -151.800747 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.741 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -490.841546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.896800 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -130.884 Base-Backbone interact. energy: 0.132 local terms energy: -130.298477 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.689 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -527.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.544087 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.149 local terms energy: -138.025398 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -502.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213178 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -138.123 Base-Backbone interact. energy: 1.413 local terms energy: -135.366031 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -486.362618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.362618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138723 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -123.811 Base-Backbone interact. energy: 0.322 local terms energy: -129.964225 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -373.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.769076 (E_RNA) where: Base-Base interactions energy: -280.037 where: short stacking energy: -96.916 Base-Backbone interact. energy: 6.582 local terms energy: -106.313888 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -589.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295374 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -165.228958 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -582.413705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596476 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.007 local terms energy: -159.764037 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -574.776086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058601 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -164.960542 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -557.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844601 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.002 local terms energy: -142.727082 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.571 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -558.204169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.204169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484667 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.576 local terms energy: -153.575494 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -530.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156604 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.612 local terms energy: -143.769292 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.461 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -498.430932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676581 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -136.750 Base-Backbone interact. energy: -2.323 local terms energy: -132.357813 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -494.009807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956879 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -137.599 Base-Backbone interact. energy: 1.555 local terms energy: -120.298484 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -41.009 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -487.464375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.704931 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -130.913 Base-Backbone interact. energy: 1.178 local terms energy: -128.774878 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -343.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964873 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.087 local terms energy: -109.324338 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.216732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434170 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.157 local terms energy: -168.993606 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -577.454069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875151 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.003 local terms energy: -158.014148 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -570.052458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429563 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.004 local terms energy: -160.177599 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -566.786261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013049 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.000 local terms energy: -153.207800 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -547.511317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030262 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -158.145 Base-Backbone interact. energy: 0.782 local terms energy: -145.825097 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -555.305121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726757 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.013 local terms energy: -145.494853 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -500.627797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.627797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016599 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.094 local terms energy: -127.058685 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -481.671336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676233 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -126.980 Base-Backbone interact. energy: 2.150 local terms energy: -128.597662 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -467.027553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.027553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.503053 (E_RNA) where: Base-Base interactions energy: -365.160 where: short stacking energy: -137.105 Base-Backbone interact. energy: 0.764 local terms energy: -103.106670 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -376.825564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.825564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.685929 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.041 local terms energy: -112.068823 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -589.195972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576480 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.001 local terms energy: -165.196041 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.914 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -582.577486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597282 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.003 local terms energy: -167.881565 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -562.361719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058510 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -153.434902 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.808 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -548.294784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496036 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.002 local terms energy: -142.307135 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -564.169225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295006 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.001 local terms energy: -148.368224 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -539.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284963 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.290 local terms energy: -144.986886 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301742 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.935 local terms energy: -129.796035 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -484.645770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634577 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.047 local terms energy: -130.776110 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -463.878985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.326217 (E_RNA) where: Base-Base interactions energy: -343.990 where: short stacking energy: -126.246 Base-Backbone interact. energy: 3.686 local terms energy: -125.021938 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -353.380364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652254 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -101.647 Base-Backbone interact. energy: -1.487 local terms energy: -111.883438 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. 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: -585.145382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456856 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.002 local terms energy: -157.800210 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -578.839892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049127 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.010 local terms energy: -158.329598 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.892 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -558.949260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224427 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.017 local terms energy: -148.824010 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -49.477 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -549.060903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.060903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480132 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.001 local terms energy: -155.450864 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -45.740 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -562.671845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396348 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.003 local terms energy: -167.601879 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -553.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299684 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.290 local terms energy: -142.978416 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.000 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -499.637630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.637630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470809 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -123.027 Base-Backbone interact. energy: 0.620 local terms energy: -142.973073 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -494.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863251 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -139.520 Base-Backbone interact. energy: 2.871 local terms energy: -144.273222 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.217 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -468.063300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.063300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993780 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.326 local terms energy: -120.849912 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -391.657284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906631 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -107.453 Base-Backbone interact. energy: -1.544 local terms energy: -121.669763 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -584.684572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901200 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.008 local terms energy: -167.466357 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -582.318598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497701 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.005 local terms energy: -168.488410 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -563.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102463 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.004 local terms energy: -155.357426 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -51.091 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -570.256742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567563 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.011 local terms energy: -158.362544 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.499 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -552.063455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373755 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.058 local terms energy: -141.984270 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.889 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -555.599682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887311 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.002 local terms energy: -142.107766 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -518.076275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.076275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811404 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -139.328 Base-Backbone interact. energy: 0.030 local terms energy: -135.096369 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -493.459888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046925 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -134.617 Base-Backbone interact. energy: 0.628 local terms energy: -128.722937 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -38.877 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -474.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995185 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -124.837 Base-Backbone interact. energy: 1.832 local terms energy: -130.547703 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -365.474087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.839234 (E_RNA) where: Base-Base interactions energy: -263.778 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.348 local terms energy: -106.713017 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 5.365 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -589.214712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658761 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.122 local terms energy: -161.900824 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.955 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: 54 Temperature: 0.950000 Total energy: -573.527643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887532 (E_RNA) where: Base-Base interactions energy: -405.739 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.003 local terms energy: -168.145714 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.963 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -578.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410241 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -161.375 Base-Backbone interact. energy: 0.435 local terms energy: -163.513520 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.131 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -567.048431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503382 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.006 local terms energy: -160.079222 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -51.600 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -555.053793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326381 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.184 local terms energy: -154.602774 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.273 (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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -541.761797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432251 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.005 local terms energy: -138.916487 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -503.625342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.133480 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -133.190 Base-Backbone interact. energy: -1.374 local terms energy: -135.513093 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -498.031845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896767 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -141.428 Base-Backbone interact. energy: 0.097 local terms energy: -126.083525 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -34.769 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -481.204703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.204703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683023 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -136.815 Base-Backbone interact. energy: 1.349 local terms energy: -125.133977 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -348.904494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.480689 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -88.593 Base-Backbone interact. energy: 0.506 local terms energy: -105.225472 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -582.233036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520425 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.239 local terms energy: -160.475414 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -578.853072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450520 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.295 local terms energy: -154.373776 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -572.306637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.306637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424732 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.158 local terms energy: -152.135137 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -51.847 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.898539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.440100 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.005 local terms energy: -147.931372 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -559.640321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728177 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.000 local terms energy: -151.746047 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -553.885680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290980 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.001 local terms energy: -146.068798 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -49.844 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -506.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.201283 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -141.956 Base-Backbone interact. energy: 1.375 local terms energy: -119.975895 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -502.197507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.197507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597289 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.376 local terms energy: -128.667181 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -454.798473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.155180 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -116.988 Base-Backbone interact. energy: 0.114 local terms energy: -133.648171 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -337.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.041350 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -80.694 Base-Backbone interact. energy: 1.144 local terms energy: -100.537176 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -583.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170618 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.009 local terms energy: -159.207885 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.154 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -582.756652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935855 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.002 local terms energy: -158.215642 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -570.176087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901476 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.280 local terms energy: -163.460211 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -569.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433272 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.007 local terms energy: -157.170492 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -558.255020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490543 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.044 local terms energy: -151.383609 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.590 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -546.279320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619623 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.001 local terms energy: -139.257685 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -507.939972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.802200 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -136.190 Base-Backbone interact. energy: 1.985 local terms energy: -136.561708 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.267 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -508.359461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437270 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.132 local terms energy: -131.882437 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -451.635156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.635156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.553475 (E_RNA) where: Base-Base interactions energy: -329.942 where: short stacking energy: -112.063 Base-Backbone interact. energy: 2.248 local terms energy: -125.859462 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -341.386192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.832730 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -74.264 Base-Backbone interact. energy: 0.433 local terms energy: -96.231452 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -581.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914686 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.000 local terms energy: -157.827484 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.505 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -586.613127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030269 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.001 local terms energy: -170.912134 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -571.688244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107113 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -162.612 Base-Backbone interact. energy: 0.369 local terms energy: -158.299359 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -51.223 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -566.528964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077823 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.414 local terms energy: -162.129653 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.872 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -575.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044078 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.074 local terms energy: -166.969416 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.384 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -549.920954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411990 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.001 local terms energy: -149.721120 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.915 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -498.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522920 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.651 local terms energy: -125.713324 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -471.568909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.654150 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -127.344 Base-Backbone interact. energy: 3.125 local terms energy: -129.744574 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -36.952 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -489.711220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.711220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380483 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -137.154 Base-Backbone interact. energy: 0.294 local terms energy: -125.978006 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -327.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.467819 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -69.511 Base-Backbone interact. energy: -1.707 local terms energy: -97.678122 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 8.946 (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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -592.957470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125883 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -176.673138 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.481 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -581.996259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368083 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.175 local terms energy: -160.114606 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.882 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.522322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949977 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.123 local terms energy: -160.319519 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -564.463376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655504 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.001 local terms energy: -151.933659 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -563.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950312 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.001 local terms energy: -149.380610 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.990 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -561.641902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932292 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.595 local terms energy: -149.021152 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -494.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067474 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -136.509 Base-Backbone interact. energy: 2.242 local terms energy: -122.205889 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.517 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -495.761601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.636538 (E_RNA) where: Base-Base interactions energy: -371.987 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.462 local terms energy: -125.187152 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -37.844 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -492.794043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026305 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.016 local terms energy: -132.197966 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -313.847432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.847432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.045747 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -80.556 Base-Backbone interact. energy: 0.334 local terms energy: -107.073578 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -586.982503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029331 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.957709 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -47.553 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -582.203889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572115 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.002 local terms energy: -164.540577 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -569.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390892 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.033 local terms energy: -161.068446 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.541 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.924981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450068 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.008 local terms energy: -158.834503 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -567.480561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388242 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.002 local terms energy: -167.671657 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -561.131783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386314 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.001 local terms energy: -146.350119 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -490.138176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.138176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536399 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -132.729 Base-Backbone interact. energy: 3.802 local terms energy: -131.895202 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -499.324916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.324916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.678321 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.718 local terms energy: -133.213214 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -495.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376693 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.145 local terms energy: -132.144806 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -344.231657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.231657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665113 (E_RNA) where: Base-Base interactions energy: -256.549 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.021 local terms energy: -93.094404 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -590.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050857 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -171.287453 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -579.218340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441019 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.591 local terms energy: -170.019149 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -576.064844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449932 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.002 local terms energy: -167.002283 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.471 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -577.657938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723618 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.242 local terms energy: -157.572237 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -557.695065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051522 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.044 local terms energy: -154.956040 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.455 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: 60 Temperature: 1.150000 Total energy: -553.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184100 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.008 local terms energy: -156.098594 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -507.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.500408 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -129.809 Base-Backbone interact. energy: 4.375 local terms energy: -141.913195 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -38.879 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -499.052942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477752 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -132.916 Base-Backbone interact. energy: 1.398 local terms energy: -139.658187 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -483.836150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587896 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -133.861 Base-Backbone interact. energy: 4.631 local terms energy: -119.828921 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.129 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -284.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480171 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -63.408 Base-Backbone interact. energy: -1.570 local terms energy: -82.812841 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -590.783714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923780 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.763664 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -584.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129928 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.002 local terms energy: -164.228780 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -581.189090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663793 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -160.945333 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -568.867801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123091 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.001 local terms energy: -159.943381 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -46.609 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -558.350065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927889 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.123 local terms energy: -158.271641 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.377 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -553.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100534 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.290 local terms energy: -149.819391 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -506.139632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663823 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.690 local terms energy: -133.862014 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -35.531 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -477.004623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.004623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.310476 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.112 local terms energy: -134.069008 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -491.456754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.456754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441007 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -131.867 Base-Backbone interact. energy: 1.673 local terms energy: -137.755436 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -303.458774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.458774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482717 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -70.611 Base-Backbone interact. energy: 0.444 local terms energy: -99.955888 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 10.024 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -587.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821430 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.815321 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -51.654 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -580.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434578 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.009 local terms energy: -165.604950 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -577.620021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908878 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.123 local terms energy: -160.568874 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.434 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -576.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778992 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.416 local terms energy: -162.128626 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.261 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -566.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519672 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.213037 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -555.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756696 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.002 local terms energy: -148.458896 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -480.977072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.635094 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.030 local terms energy: -123.725394 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -474.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694855 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -126.301 Base-Backbone interact. energy: -1.008 local terms energy: -137.155055 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.424 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -482.446441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.446441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706025 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.145 local terms energy: -125.148889 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -309.986572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.986572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.289270 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -84.200 Base-Backbone interact. energy: 1.010 local terms energy: -75.764619 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -595.960496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162318 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -172.771678 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -586.909435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305068 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.005 local terms energy: -168.255717 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -577.562730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783610 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -158.970 Base-Backbone interact. energy: 0.139 local terms energy: -162.674372 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.378 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -569.686047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298373 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.002 local terms energy: -160.399369 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -575.736282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022190 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.579 local terms energy: -147.652165 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -484.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489518 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.453 local terms energy: -134.001988 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -545.912035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292463 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.002 local terms energy: -143.719902 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -475.985671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.985671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893987 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.322 local terms energy: -122.923708 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -494.631046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.215010 (E_RNA) where: Base-Base interactions energy: -360.340 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.763 local terms energy: -135.637940 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -381.089801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698250 (E_RNA) where: Base-Base interactions energy: -273.735 where: short stacking energy: -91.986 Base-Backbone interact. energy: 1.003 local terms energy: -117.966337 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -588.358577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460480 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -166.751599 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.058 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -588.228513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605269 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.125 local terms energy: -157.921518 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -589.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100447 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.000 local terms energy: -161.987216 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.386 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -572.686134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138705 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.980389 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -574.671302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991181 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.138920 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.986 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -497.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.603952 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -132.822 Base-Backbone interact. energy: 1.052 local terms energy: -130.277491 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -542.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589472 (E_RNA) where: Base-Base interactions energy: -381.659 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.929502 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.139 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -480.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336606 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -133.503 Base-Backbone interact. energy: 0.135 local terms energy: -130.499845 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -37.055 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -493.020656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837604 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.026 local terms energy: -127.155257 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -391.059204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.059204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234608 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -103.665 Base-Backbone interact. energy: -0.857 local terms energy: -98.131670 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 5.175 (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: 65 Temperature: 0.900000 Total energy: -585.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612664 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.000 local terms energy: -167.274470 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.177 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -578.396941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569200 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.000 local terms energy: -162.080234 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -574.408974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798459 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.786 local terms energy: -156.508680 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -569.506890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779831 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.334 local terms energy: -158.267456 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.910 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -566.783115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645890 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.707471 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.194 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -557.875856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753392 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.075375 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -505.261334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955845 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -131.251 Base-Backbone interact. energy: 0.040 local terms energy: -144.244764 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -493.127657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238938 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -136.513 Base-Backbone interact. energy: 3.565 local terms energy: -134.698381 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -481.569648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336026 (E_RNA) where: Base-Base interactions energy: -355.862 where: short stacking energy: -129.965 Base-Backbone interact. energy: 0.445 local terms energy: -126.919586 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -401.610714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.610714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.117646 (E_RNA) where: Base-Base interactions energy: -315.093 where: short stacking energy: -105.636 Base-Backbone interact. energy: 0.529 local terms energy: -91.553478 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -583.636186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765036 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.251519 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -584.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596387 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.001 local terms energy: -166.907401 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -574.463157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700659 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.001 local terms energy: -160.427643 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -566.844091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469766 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.002 local terms energy: -152.673643 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.384 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -557.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384384 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -153.159 Base-Backbone interact. energy: 2.388 local terms energy: -152.252576 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -550.700824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944360 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.001 local terms energy: -153.115259 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -49.204 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -507.880778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.880778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638865 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.234 local terms energy: -128.951513 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -40.021 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.366617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.366617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916250 (E_RNA) where: Base-Base interactions energy: -348.231 where: short stacking energy: -125.877 Base-Backbone interact. energy: 1.481 local terms energy: -128.166558 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.550132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.598521 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.277 local terms energy: -129.740252 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -396.479858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.479352 (E_RNA) where: Base-Base interactions energy: -304.274 where: short stacking energy: -105.117 Base-Backbone interact. energy: 0.872 local terms energy: -98.019271 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -602.977291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110032 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -175.052873 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.300 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -581.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714448 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.000 local terms energy: -170.019323 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.181 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.129209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547846 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.001 local terms energy: -159.727148 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.510 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -564.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433890 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.000 local terms energy: -149.276368 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.497 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -566.348304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704624 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.291 local terms energy: -151.670670 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.691 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: 67 Temperature: 1.150000 Total energy: -554.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580901 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.002 local terms energy: -161.348017 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.715 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -503.299844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292019 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.080 local terms energy: -141.391421 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -484.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252263 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.025 local terms energy: -139.780129 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -481.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.811416 (E_RNA) where: Base-Base interactions energy: -349.732 where: short stacking energy: -125.234 Base-Backbone interact. energy: 1.047 local terms energy: -135.125926 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -374.576735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.576735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354312 (E_RNA) where: Base-Base interactions energy: -281.408 where: short stacking energy: -101.441 Base-Backbone interact. energy: 0.347 local terms energy: -102.046857 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -592.557268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965164 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.000 local terms energy: -162.566142 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.460 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -586.213778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323017 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.198 local terms energy: -164.595142 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -575.391604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.491285 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.046 local terms energy: -161.121190 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.072 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -572.541996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935724 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.001 local terms energy: -150.883050 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.628 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -552.159839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523299 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.000 local terms energy: -141.985384 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -546.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147150 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.002 local terms energy: -146.097211 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -508.488185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.846984 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -132.157 Base-Backbone interact. energy: 2.625 local terms energy: -143.176050 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -473.338789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.338789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.719702 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.036 local terms energy: -128.819786 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -478.211045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009793 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -133.940 Base-Backbone interact. energy: 0.206 local terms energy: -120.754415 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -350.899519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.899519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.565337 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -89.662 Base-Backbone interact. energy: 1.415 local terms energy: -93.553483 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.274555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639083 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.122 local terms energy: -165.020010 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -583.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050994 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.002 local terms energy: -158.776579 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -573.411456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756150 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.218 local terms energy: -158.206386 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -560.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781508 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.014 local terms energy: -152.946582 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.058 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -554.888575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579327 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.007 local terms energy: -150.367310 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -549.977657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958473 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.026 local terms energy: -156.246399 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.042595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.042595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.767256 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.047 local terms energy: -134.134759 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -482.391413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172381 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -131.974 Base-Backbone interact. energy: 3.057 local terms energy: -122.600606 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.347 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -467.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.592523 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.619 local terms energy: -118.311034 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -342.077359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868786 (E_RNA) where: Base-Base interactions energy: -255.693 where: short stacking energy: -92.990 Base-Backbone interact. energy: 2.965 local terms energy: -100.690321 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -588.531184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838579 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.004 local terms energy: -166.226121 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.990 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -580.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740105 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.001 local terms energy: -160.204126 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -572.266109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728779 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.217 local terms energy: -163.628839 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.381 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -559.638909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854149 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.002 local terms energy: -145.641572 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.412 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -564.265802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592631 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.129355 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -552.257215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.767789 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.001 local terms energy: -143.370121 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -489.351639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.451122 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -129.788 Base-Backbone interact. energy: 3.459 local terms energy: -140.618049 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -487.952612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.356481 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.040 local terms energy: -127.956446 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.212 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -344.868212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.868212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.577261 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.548 local terms energy: -103.139363 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 13.709 (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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -470.381681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.381681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.738608 (E_RNA) where: Base-Base interactions energy: -344.836 where: short stacking energy: -129.389 Base-Backbone interact. energy: 0.177 local terms energy: -127.080343 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -582.760062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936655 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.000 local terms energy: -162.998858 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -582.004880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.004880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315880 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.041 local terms energy: -162.130958 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -573.636734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231021 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.000 local terms energy: -156.693221 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.524 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -571.481252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820104 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.001 local terms energy: -153.793229 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -550.635651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092353 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -160.875 Base-Backbone interact. energy: 0.372 local terms energy: -138.445321 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -548.461350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818271 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -139.968673 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -493.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681911 (E_RNA) where: Base-Base interactions energy: -371.108 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.047 local terms energy: -123.526969 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.553 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -511.554357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567531 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.006 local terms energy: -146.365821 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -360.122780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.122780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.055914 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -93.137 Base-Backbone interact. energy: -1.249 local terms energy: -107.718579 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 11.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -453.732721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.732721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.537625 (E_RNA) where: Base-Base interactions energy: -337.378 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.049 local terms energy: -117.110044 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -591.267958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522343 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.755115 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.813 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -591.469940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.469940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024446 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.003 local terms energy: -172.491453 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -51.815 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -585.570445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708601 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.279 local terms energy: -160.991724 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -48.799 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: 72 Temperature: 1.050000 Total energy: -571.107398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540927 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.122 local terms energy: -164.759472 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -555.734774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018373 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -150.488 Base-Backbone interact. energy: 0.844 local terms energy: -158.977564 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.809 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -552.133381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576743 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.042 local terms energy: -141.757898 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -517.006217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.437962 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.197 local terms energy: -140.395228 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -487.013141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.013141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231636 (E_RNA) where: Base-Base interactions energy: -359.859 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.803 local terms energy: -128.569887 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.354 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -463.110164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.110164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252384 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.014 local terms energy: -122.056112 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -33.840 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -363.198485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.198485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.278040 (E_RNA) where: Base-Base interactions energy: -255.924 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.153 local terms energy: -114.879316 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -581.208945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565268 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.005 local terms energy: -159.161274 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -580.177988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621807 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -157.302 Base-Backbone interact. energy: 0.313 local terms energy: -163.047304 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -578.678873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775111 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.290 local terms energy: -163.379294 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.109 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.536149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784868 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.006 local terms energy: -142.599876 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -562.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024133 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.169 local terms energy: -153.205657 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -51.926 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -558.058511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363700 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.001 local terms energy: -150.117220 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -511.886816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.886816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810639 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -145.422 Base-Backbone interact. energy: 1.208 local terms energy: -129.103654 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -480.295978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.782291 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -127.668 Base-Backbone interact. energy: 1.920 local terms energy: -122.383152 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -463.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.186024 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -126.362 Base-Backbone interact. energy: 0.338 local terms energy: -141.264909 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -353.261595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.111033 (E_RNA) where: Base-Base interactions energy: -273.113 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.246 local terms energy: -87.808073 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -583.102426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657403 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.000 local terms energy: -160.847262 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.036 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -580.282016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.282016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383404 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.403134 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -568.817522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957020 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -165.612 Base-Backbone interact. energy: 0.473 local terms energy: -157.364075 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -564.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660742 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.000 local terms energy: -149.525101 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.413477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706339 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -155.800 Base-Backbone interact. energy: 0.824 local terms energy: -146.832200 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.086004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493997 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.001 local terms energy: -143.656179 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.946 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -498.935675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845973 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.752 local terms energy: -134.278079 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.101 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.532479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.532479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930774 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -137.110 Base-Backbone interact. energy: 3.945 local terms energy: -132.215779 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -476.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031344 (E_RNA) where: Base-Base interactions energy: -340.772 where: short stacking energy: -122.576 Base-Backbone interact. energy: 0.814 local terms energy: -139.074123 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.393 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -379.522692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.522692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.120153 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.574 local terms energy: -103.763761 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 12.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -584.631311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046402 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -167.039765 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -569.118429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466673 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.017 local terms energy: -159.048769 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -568.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234636 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.280 local terms energy: -156.915903 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -564.431762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707001 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.002 local terms energy: -157.179856 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -562.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282147 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.012 local terms energy: -147.309499 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -552.896105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537871 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.002 local terms energy: -154.425607 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -484.596365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.596365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.147651 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -133.838 Base-Backbone interact. energy: -1.861 local terms energy: -129.829505 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -481.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.853250 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.037 local terms energy: -134.959020 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -476.782644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624642 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -132.824 Base-Backbone interact. energy: 0.871 local terms energy: -129.880507 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -402.249754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.249754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.038822 (E_RNA) where: Base-Base interactions energy: -302.349 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.394 local terms energy: -103.930284 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -584.289895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386841 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.211 local terms energy: -156.478862 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.318 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -576.261137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459337 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.164 local terms energy: -161.430744 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -567.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016293 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.165 local terms energy: -165.645041 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.626549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.426240 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.028 local terms energy: -148.063129 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -554.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557320 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.184 local terms energy: -153.711033 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.225 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -556.985816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883344 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.003 local terms energy: -150.017274 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -462.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115588 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.187 local terms energy: -132.002372 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -501.813850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.813850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898167 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.884 local terms energy: -140.293797 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.768193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063840 (E_RNA) where: Base-Base interactions energy: -352.822 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.011 local terms energy: -128.230715 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -429.887758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.887758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261809 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.446 local terms energy: -111.240869 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -581.594378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234353 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.138109 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -47.822 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -574.794529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953215 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -161.145 Base-Backbone interact. energy: 0.765 local terms energy: -152.909790 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.588 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -569.614460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022440 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.013 local terms energy: -165.416868 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -568.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328729 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.042 local terms energy: -159.454652 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.346635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552982 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.239 local terms energy: -154.242532 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -560.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569065 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.007 local terms energy: -157.394224 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.726 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: 77 Temperature: 1.200000 Total energy: -477.928923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.928923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906745 (E_RNA) where: Base-Base interactions energy: -339.205 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.391 local terms energy: -141.311030 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -485.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716889 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.419 local terms energy: -130.174470 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -490.843539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.204601 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -136.905 Base-Backbone interact. energy: 1.008 local terms energy: -133.654285 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -438.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.943623 (E_RNA) where: Base-Base interactions energy: -328.687 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.762 local terms energy: -112.494425 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -581.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436652 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.003 local terms energy: -160.539804 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.384 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -584.185111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836495 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -160.136918 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -575.020304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221584 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.002 local terms energy: -158.939081 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.437 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -569.509770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925910 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.003 local terms energy: -151.150066 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -552.677062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619603 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.575 local terms energy: -148.070940 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -554.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748533 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.019 local terms energy: -151.502439 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102444 (E_RNA) where: Base-Base interactions energy: -363.472 where: short stacking energy: -124.524 Base-Backbone interact. energy: 1.034 local terms energy: -134.664592 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -473.226140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716460 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.076 local terms energy: -125.648271 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -489.746373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.746373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898812 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.087 local terms energy: -121.468146 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -452.891689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.019181 (E_RNA) where: Base-Base interactions energy: -334.955 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.228 local terms energy: -120.835399 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.237209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.237209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666969 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.000 local terms energy: -166.220325 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.974 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -586.043976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157117 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.008 local terms energy: -165.886337 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -575.717990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816296 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -160.631 Base-Backbone interact. energy: 0.896 local terms energy: -158.876190 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -560.539054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719419 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.008 local terms energy: -151.959522 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -560.803968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200038 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.000 local terms energy: -154.970545 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -551.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953373 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.023 local terms energy: -150.162808 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -498.808374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223829 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -139.417 Base-Backbone interact. energy: -1.219 local terms energy: -114.675561 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -495.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314470 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.288 local terms energy: -134.477192 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -40.967 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -453.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.438628 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -123.580 Base-Backbone interact. energy: 1.392 local terms energy: -130.611938 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -462.082950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.082950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.555176 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -122.173 Base-Backbone interact. energy: 0.206 local terms energy: -123.842313 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -587.492825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830133 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.900162 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -575.865801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325047 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.002 local terms energy: -163.232452 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.915 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -566.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075610 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.007 local terms energy: -155.423339 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -566.391988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.391988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048854 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.845977 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -554.071148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513751 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.055 local terms energy: -150.424087 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -46.784 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -560.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245816 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.266113 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -509.478794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155974 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.314 local terms energy: -127.232666 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -39.392 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -491.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.905475 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -137.480 Base-Backbone interact. energy: 1.981 local terms energy: -142.115646 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -457.112611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.112611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070958 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.008 local terms energy: -127.529807 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.958 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -452.382671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.382671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.682221 (E_RNA) where: Base-Base interactions energy: -328.390 where: short stacking energy: -121.918 Base-Backbone interact. energy: 2.661 local terms energy: -127.953287 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -579.256328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.792610 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.000 local terms energy: -164.019956 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.713 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -567.952601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229471 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.001 local terms energy: -143.855861 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.614 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: 81 Temperature: 1.000000 Total energy: -579.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.527787 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.004 local terms energy: -163.330882 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.812 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: 81 Temperature: 1.050000 Total energy: -563.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348324 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.211 local terms energy: -161.087593 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -567.366291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535756 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.002 local terms energy: -154.921189 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -553.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614268 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.002 local terms energy: -155.278758 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -511.092122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.644790 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.224 local terms energy: -126.630220 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -496.130034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.566643 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.064 local terms energy: -138.466338 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -40.938 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -468.719166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.719166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.217829 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.305 local terms energy: -127.648586 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -478.008042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.008042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.389230 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.070 local terms energy: -119.251326 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -589.010975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313326 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.749450 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -580.067094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357412 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.003 local terms energy: -154.867942 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -573.253593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889133 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.001 local terms energy: -165.859919 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.683 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -563.995314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361983 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.013 local terms energy: -153.020384 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -557.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076720 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.003 local terms energy: -146.597698 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -48.155 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -563.005886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.005886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380633 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.757854 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.077 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248793 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.424 local terms energy: -138.468352 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.274 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -499.565997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339055 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -130.087 Base-Backbone interact. energy: 0.300 local terms energy: -133.397264 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -480.227200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.596954 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.220 local terms energy: -120.599440 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -446.914144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.914144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.063258 (E_RNA) where: Base-Base interactions energy: -329.239 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.318 local terms energy: -119.506519 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -578.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688454 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.002 local terms energy: -157.180827 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -577.258468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780656 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.150094 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.995 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -570.747257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932190 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.053 local terms energy: -156.712275 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -574.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606717 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.045 local terms energy: -157.818175 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -561.291026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519782 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.003 local terms energy: -156.840369 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -559.714841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469060 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.240 local terms energy: -157.655388 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -501.768466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909470 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -137.065 Base-Backbone interact. energy: 3.673 local terms energy: -144.679615 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -39.831 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -510.995777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.341030 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.352 local terms energy: -141.135130 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -461.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.825559 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.010 local terms energy: -111.527676 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -459.212075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.212075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.556291 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.046 local terms energy: -131.690786 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.155701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261496 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.042 local terms energy: -162.572665 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.204 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -580.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075181 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.008 local terms energy: -165.667121 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -572.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616556 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.124 local terms energy: -163.311613 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -570.982308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490768 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -158.798 Base-Backbone interact. energy: 0.445 local terms energy: -158.921133 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -554.945540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307022 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.011 local terms energy: -147.150412 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -554.064524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312130 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.004 local terms energy: -150.503953 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -507.799955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.799955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359071 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -140.169 Base-Backbone interact. energy: 1.757 local terms energy: -132.920382 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -499.419852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016882 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -136.332 Base-Backbone interact. energy: 0.287 local terms energy: -127.217978 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -463.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558066 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -118.372 Base-Backbone interact. energy: 2.895 local terms energy: -117.679830 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -36.370 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: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -461.732119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.732119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.250794 (E_RNA) where: Base-Base interactions energy: -337.916 where: short stacking energy: -128.189 Base-Backbone interact. energy: 1.734 local terms energy: -127.068728 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -588.375707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.979646 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.308 local terms energy: -168.563768 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -583.533464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674272 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.764228 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -558.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318003 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.017 local terms energy: -151.003062 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -575.260948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873497 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.306 local terms energy: -159.665046 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.112 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -568.771149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044468 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.001 local terms energy: -153.919938 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570422 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.003 local terms energy: -153.274450 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -503.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308447 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.042 local terms energy: -133.602476 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -505.391510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.382265 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -135.763 Base-Backbone interact. energy: 1.040 local terms energy: -136.714315 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -466.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996146 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -127.703 Base-Backbone interact. energy: 1.097 local terms energy: -117.008115 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -480.190795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.190795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.533028 (E_RNA) where: Base-Base interactions energy: -343.598 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.004 local terms energy: -137.931398 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -42.353 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -578.922383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068197 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.014 local terms energy: -162.591647 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -574.629205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084187 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.045 local terms energy: -162.479458 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -558.665103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867535 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -151.646 Base-Backbone interact. energy: 0.751 local terms energy: -160.005821 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -563.919204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984091 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.634 local terms energy: -147.785505 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -563.575880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.575880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090085 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.015 local terms energy: -158.158695 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -560.277144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560526 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.000 local terms energy: -160.675404 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -504.745624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.745624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326097 (E_RNA) where: Base-Base interactions energy: -366.781 where: short stacking energy: -138.495 Base-Backbone interact. energy: 0.828 local terms energy: -139.372899 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -502.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.875049 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -142.838 Base-Backbone interact. energy: 0.431 local terms energy: -120.382113 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -465.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638574 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.136 local terms energy: -135.175697 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -458.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280726 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -133.154 Base-Backbone interact. energy: 2.564 local terms energy: -114.568010 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.051425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240755 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.003 local terms energy: -168.076300 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -578.145514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.145514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169774 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.080 local terms energy: -158.349794 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -574.816384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938634 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.518 local terms energy: -159.175693 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -562.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757868 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.010 local terms energy: -149.932767 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.432053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128514 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.543716 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.378 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -511.108595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.108595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.793915 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -141.070 Base-Backbone interact. energy: 2.967 local terms energy: -131.025923 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -42.205 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -557.932002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359972 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.605651 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -458.930364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337448 (E_RNA) where: Base-Base interactions energy: -342.856 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.104 local terms energy: -123.377863 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 7.407 (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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -507.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521062 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.124 local terms energy: -134.809721 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -443.053985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.772631 (E_RNA) where: Base-Base interactions energy: -327.962 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.019 local terms energy: -116.792309 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.780401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203736 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.002 local terms energy: -167.178829 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -581.821905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952464 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -153.817242 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -565.442019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862150 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.002 local terms energy: -153.631491 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.852 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -564.562290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071596 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.263 local terms energy: -151.697152 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -578.636527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005709 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.855440 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -509.957799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.957799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910516 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.262 local terms energy: -125.086782 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -561.618973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804548 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.046 local terms energy: -149.540133 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -448.710798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.710798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961455 (E_RNA) where: Base-Base interactions energy: -316.647 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.360 local terms energy: -139.806570 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -514.030624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.908967 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.168 local terms energy: -128.186553 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.423 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -451.174147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412797 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -112.407 Base-Backbone interact. energy: 1.468 local terms energy: -132.463079 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.370 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -587.483951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710812 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.010 local terms energy: -166.679113 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.572 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -570.084984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359794 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.000 local terms energy: -157.013664 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -565.024956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335801 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.592 local terms energy: -156.122906 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.754570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906495 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.000 local terms energy: -161.479761 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.868 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -553.105029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464547 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.240 local terms energy: -149.183603 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -553.066296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716052 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.013 local terms energy: -150.400844 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -512.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621618 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -136.326 Base-Backbone interact. energy: 4.165 local terms energy: -130.227181 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -40.321 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -502.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.467547 (E_RNA) where: Base-Base interactions energy: -370.739 where: short stacking energy: -132.726 Base-Backbone interact. energy: 0.944 local terms energy: -134.673136 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -452.820320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.820320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.747804 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.166 local terms energy: -128.607616 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -467.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.396035 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -127.223 Base-Backbone interact. energy: 3.532 local terms energy: -134.138985 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -583.286497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497280 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.007 local terms energy: -162.202943 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -567.979955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303068 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.000 local terms energy: -156.019205 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.254 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -562.176647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465496 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.003 local terms energy: -140.692973 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.499 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -564.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030179 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.280 local terms energy: -164.612495 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -557.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021818 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.047 local terms energy: -149.944218 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.027517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614751 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.005 local terms energy: -155.325171 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -507.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689602 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -129.031 Base-Backbone interact. energy: 3.842 local terms energy: -137.958766 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -511.502629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.502629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031193 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -138.657 Base-Backbone interact. energy: 3.148 local terms energy: -128.340015 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.408 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -465.412572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.412572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.133743 (E_RNA) where: Base-Base interactions energy: -343.395 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.886 local terms energy: -122.852817 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -435.469035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.469035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.675618 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -117.035 Base-Backbone interact. energy: -1.459 local terms energy: -126.962307 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -583.827269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040718 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.198749 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -581.321751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645538 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.005 local terms energy: -161.059910 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -566.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440963 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.001 local terms energy: -157.202271 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -565.983097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485961 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.004 local terms energy: -148.129750 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.498 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -560.589836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179412 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.099 local terms energy: -161.076509 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -526.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958475 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -141.923 Base-Backbone interact. energy: 1.292 local terms energy: -139.571677 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -537.896261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268794 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.014 local terms energy: -144.324918 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -489.455897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.455897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.074468 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -131.600 Base-Backbone interact. energy: 1.268 local terms energy: -133.755779 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -440.422911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.422911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028026 (E_RNA) where: Base-Base interactions energy: -315.115 where: short stacking energy: -114.434 Base-Backbone interact. energy: 0.097 local terms energy: -130.009865 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -429.618967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.417712 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -120.109 Base-Backbone interact. energy: 0.609 local terms energy: -122.746000 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -586.967365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259659 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.241 local terms energy: -162.710324 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -570.878717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467000 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.442060 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -569.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867223 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.214 local terms energy: -160.192851 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891843 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.041 local terms energy: -149.604015 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -563.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095665 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.041 local terms energy: -159.238221 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -533.908776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523627 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -144.814 Base-Backbone interact. energy: 1.689 local terms energy: -149.657836 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -548.788651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042933 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.002 local terms energy: -147.840162 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -491.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.778372 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.011 local terms energy: -137.314817 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -437.267536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.267536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.175087 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -104.035 Base-Backbone interact. energy: 1.917 local terms energy: -120.318577 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -432.125663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.125663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184850 (E_RNA) where: Base-Base interactions energy: -321.234 where: short stacking energy: -125.833 Base-Backbone interact. energy: 2.056 local terms energy: -121.006336 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -587.850933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344612 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.014 local terms energy: -166.055733 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.993 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: 93 Temperature: 0.950000 Total energy: -581.036208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185024 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.294 local terms energy: -163.340960 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.689 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -562.808819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408416 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.189 local terms energy: -156.125846 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -565.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986462 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.280 local terms energy: -155.730105 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.109 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -557.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009244 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.059 local terms energy: -150.748230 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.581 (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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -555.291741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488275 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.580 local terms energy: -158.396944 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.197 (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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -531.687910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952571 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.161 local terms energy: -139.394585 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -42.711 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -502.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739224 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.049 local terms energy: -125.180484 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -426.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.189619 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.412 local terms energy: -126.560298 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -413.021666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.455221 (E_RNA) where: Base-Base interactions energy: -303.811 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.162 local terms energy: -119.497002 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -591.674639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110357 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.000 local terms energy: -166.915651 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.794484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060725 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.548661 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -569.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614445 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.002 local terms energy: -157.561884 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -572.425469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765445 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.008 local terms energy: -160.742641 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -569.588451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154485 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.000 local terms energy: -160.819517 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -533.343134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617797 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.005 local terms energy: -129.111247 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -531.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094240 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -152.047 Base-Backbone interact. energy: 0.951 local terms energy: -134.329576 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -498.296648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.386866 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -140.373 Base-Backbone interact. energy: 4.139 local terms energy: -131.881070 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -445.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.978496 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.903 local terms energy: -122.484640 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -394.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.252026 (E_RNA) where: Base-Base interactions energy: -287.726 where: short stacking energy: -115.792 Base-Backbone interact. energy: 0.747 local terms energy: -121.273377 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.719825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111508 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -163.866278 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -582.619492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710655 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.002 local terms energy: -157.489200 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.593 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: 95 Temperature: 1.000000 Total energy: -568.277121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606269 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.122 local terms energy: -154.391765 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -559.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322114 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.005 local terms energy: -163.471077 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.154 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -561.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716638 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.240 local terms energy: -147.794871 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.534 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -532.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031642 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -138.346 Base-Backbone interact. energy: 0.895 local terms energy: -146.584708 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -550.998359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638613 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -149.665738 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -502.409865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847132 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.056 local terms energy: -130.620947 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -41.042 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -488.122434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.348202 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -140.463 Base-Backbone interact. energy: 0.897 local terms energy: -128.453552 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -391.675938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.675938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.375456 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.446 local terms energy: -118.106990 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -587.889701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083670 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.000 local terms energy: -161.920024 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.999 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -588.845294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036114 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -172.763248 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -578.171188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331485 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.001 local terms energy: -159.057238 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -564.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368636 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.037 local terms energy: -147.854072 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -532.850562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.850562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803550 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.077 local terms energy: -138.596781 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -562.420701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715307 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.000 local terms energy: -150.292832 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.691892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.809884 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.002 local terms energy: -142.057989 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -525.968070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349877 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.017 local terms energy: -139.538255 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -525.515504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.515504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230457 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.010 local terms energy: -137.358040 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -399.570646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.570646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961033 (E_RNA) where: Base-Base interactions energy: -289.458 where: short stacking energy: -105.114 Base-Backbone interact. energy: -1.300 local terms energy: -114.203109 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -587.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450868 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.001 local terms energy: -162.137139 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.804 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -588.458054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777837 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.955223 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -573.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609349 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.004 local terms energy: -162.409402 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -546.174885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567914 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -143.509 Base-Backbone interact. energy: 0.400 local terms energy: -152.082566 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.693 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -565.342848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465354 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.041 local terms energy: -149.356662 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -547.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030560 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.041 local terms energy: -146.360087 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.496 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -510.809540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.855750 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -143.221 Base-Backbone interact. energy: 1.791 local terms energy: -131.853568 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -524.688941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151368 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.173 local terms energy: -135.462893 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -525.846076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615045 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -146.774 Base-Backbone interact. energy: 0.286 local terms energy: -143.368647 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -429.571986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330498 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.207 local terms energy: -118.302994 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -585.924792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145817 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.002 local terms energy: -161.179618 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -578.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660535 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.044 local terms energy: -167.375219 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.022 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -573.233325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532716 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.000 local terms energy: -155.592570 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.506 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: 98 Temperature: 1.050000 Total energy: -557.791781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084330 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.276 local terms energy: -150.554141 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -45.452 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -558.341308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946266 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.127956 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -547.947844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621328 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.016 local terms energy: -147.244508 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -540.268585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599605 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.021 local terms energy: -150.368605 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.887 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -510.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.560983 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.080 local terms energy: -145.389589 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.081 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -537.212100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837809 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.003 local terms energy: -145.831640 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.660 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -424.933187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.933187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657689 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -113.142 Base-Backbone interact. energy: 5.073 local terms energy: -112.654205 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -584.140104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351010 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -162.738217 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.928 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -577.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386442 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.021 local terms energy: -165.750566 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.486 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -578.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241215 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.575 local terms energy: -164.119689 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.460 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: 99 Temperature: 1.050000 Total energy: -572.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601147 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.551346 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.252 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: 99 Temperature: 1.100000 Total energy: -547.826287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284511 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.291 local terms energy: -145.609225 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -552.558467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965079 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.015 local terms energy: -150.857674 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -541.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209415 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.298 local terms energy: -146.566151 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -533.577839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167713 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.011 local terms energy: -137.299968 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -498.213314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960209 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -129.894 Base-Backbone interact. energy: 0.317 local terms energy: -132.158872 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -445.419518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.419518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779904 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -114.880 Base-Backbone interact. energy: 0.691 local terms energy: -117.351321 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -597.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226064 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.000 local terms energy: -171.428691 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -576.858755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137166 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.002 local terms energy: -164.168315 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -573.904235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205350 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.001 local terms energy: -154.490393 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -576.765166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867311 (E_RNA) where: Base-Base interactions energy: -406.434 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.001 local terms energy: -170.432178 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.019 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -555.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937931 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.085 local terms energy: -137.016610 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.425 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689126 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -144.827 Base-Backbone interact. energy: 0.217 local terms energy: -148.353849 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -42.623 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -530.814864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.358233 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.004 local terms energy: -143.591824 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -539.605706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806588 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.003 local terms energy: -139.033790 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -486.950766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.881694 (E_RNA) where: Base-Base interactions energy: -350.602 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.397 local terms energy: -136.882759 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -463.811931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.811931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.964855 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -126.444 Base-Backbone interact. energy: 1.268 local terms energy: -115.038232 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -38.950 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -594.408363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902028 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -174.031405 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.598 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327465 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -161.375210 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -575.714879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878667 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.001 local terms energy: -153.321251 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -563.953653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068602 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.001 local terms energy: -151.211951 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.115 (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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -553.939635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452914 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.011 local terms energy: -152.340057 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -536.125708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045039 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.307 local terms energy: -154.996914 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -42.647 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.427224 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.680 local terms energy: -138.121604 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.233 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: 101 Temperature: 1.250000 Total energy: -555.733735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281150 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.041 local terms energy: -141.507462 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -476.021005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.021005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.977534 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.016 local terms energy: -119.031839 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -465.143681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.143681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.718063 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -129.759 Base-Backbone interact. energy: 4.053 local terms energy: -131.328631 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -588.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743831 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -162.611802 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -572.136585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484512 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.001 local terms energy: -165.413461 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -566.157668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662678 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.004 local terms energy: -159.032824 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.872659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227385 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.159 local terms energy: -158.319149 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.981150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439192 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.158 local terms energy: -137.779636 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -553.943723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373488 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.002 local terms energy: -152.990119 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -50.405 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -545.083514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303008 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.123 local terms energy: -142.087679 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -524.131415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.738245 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.008 local terms energy: -133.723676 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.179 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -483.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475717 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -134.268 Base-Backbone interact. energy: 1.195 local terms energy: -120.410358 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -465.548059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.548059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.954341 (E_RNA) where: Base-Base interactions energy: -343.944 where: short stacking energy: -132.464 Base-Backbone interact. energy: 0.905 local terms energy: -124.914722 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -584.612946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085903 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.006 local terms energy: -165.179590 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -576.869699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371951 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.280 local terms energy: -161.607475 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -575.141447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909282 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.010 local terms energy: -152.174593 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -536.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710665 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -145.813 Base-Backbone interact. energy: 0.168 local terms energy: -137.789134 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.011625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203888 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.320 local terms energy: -155.294422 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -556.510548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135268 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.057 local terms energy: -156.688096 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.229 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -552.296459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541409 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.045 local terms energy: -150.115400 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.329 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -519.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.260502 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.001 local terms energy: -138.435910 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -463.451198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.987694 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.516 local terms energy: -118.336124 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -455.367200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.367200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017158 (E_RNA) where: Base-Base interactions energy: -336.566 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.035 local terms energy: -119.416053 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -39.573 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -591.824801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858350 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.000 local terms energy: -167.230331 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.161 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -577.101092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599430 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.419406 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -573.633876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003353 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.041 local terms energy: -160.186716 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -540.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.470784 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.457 local terms energy: -144.527448 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -41.443 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -556.099211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285888 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.003 local terms energy: -154.100289 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -554.411078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838268 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.001 local terms energy: -153.618103 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -552.911323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376350 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.003 local terms energy: -156.093047 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -52.419 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -528.251518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593482 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.000 local terms energy: -135.884210 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -466.738019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.738019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.606572 (E_RNA) where: Base-Base interactions energy: -351.877 where: short stacking energy: -128.257 Base-Backbone interact. energy: 2.323 local terms energy: -118.293835 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -439.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.137372 (E_RNA) where: Base-Base interactions energy: -340.765 where: short stacking energy: -122.675 Base-Backbone interact. energy: 0.295 local terms energy: -99.666628 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -593.935512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118505 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.010 local terms energy: -166.859468 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.802 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.916795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194284 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.002 local terms energy: -167.338952 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.456 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -574.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024893 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -164.098 Base-Backbone interact. energy: -1.025 local terms energy: -152.462463 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823994 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.003 local terms energy: -158.028012 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -528.933879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.803654 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -144.599 Base-Backbone interact. energy: 1.317 local terms energy: -142.135067 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -551.838377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404495 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.007 local terms energy: -152.168409 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -543.300752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936811 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.127 local terms energy: -146.920528 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.942 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -538.406868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567837 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.002 local terms energy: -143.948023 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -478.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093523 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.881 local terms energy: -131.803522 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.529 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -440.443646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.443646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.231994 (E_RNA) where: Base-Base interactions energy: -314.027 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.107 local terms energy: -129.098552 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -596.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090968 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.002 local terms energy: -177.367888 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -52.454 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -586.894216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305449 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -166.906014 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.283 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -572.483841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712631 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.002 local terms energy: -153.032339 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -561.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073402 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.041 local terms energy: -158.961904 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -561.773773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337446 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.206 local terms energy: -157.958203 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.064785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.064785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.295164 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -152.410 Base-Backbone interact. energy: 3.571 local terms energy: -136.324855 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -553.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666995 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.005 local terms energy: -153.676841 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.502 (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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -542.153064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.391099 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -154.185 Base-Backbone interact. energy: 5.976 local terms energy: -143.941318 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.020 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -444.604394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.604394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.437170 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -122.525 Base-Backbone interact. energy: 0.536 local terms energy: -114.391153 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -467.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845718 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -130.262 Base-Backbone interact. energy: 0.536 local terms energy: -118.991766 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -588.799551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358661 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -170.948204 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -570.058301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477278 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.576 local terms energy: -157.115154 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -577.358242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683850 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.003 local terms energy: -161.236411 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.273 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -557.072741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258193 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -153.960 Base-Backbone interact. energy: 0.316 local terms energy: -155.547890 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.924544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272521 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.159 local terms energy: -156.142475 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -546.825272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217735 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.009 local terms energy: -150.050041 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -515.087783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.087783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341293 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.480 local terms energy: -123.710231 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -539.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.748672 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.285 local terms energy: -144.714501 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -49.542 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -462.279316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453734 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.018 local terms energy: -130.841458 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -39.469 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -477.272852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.106938 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -123.337 Base-Backbone interact. energy: 1.504 local terms energy: -135.804448 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -579.575718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038618 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.003 local terms energy: -156.409722 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.676 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.292192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798249 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.005 local terms energy: -164.708783 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -575.352851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561101 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.026 local terms energy: -162.846820 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.141 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -572.120501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408740 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.489981 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -551.097073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653940 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.641 local terms energy: -144.732752 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.164 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -564.734178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008498 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -157.046007 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -536.243631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.243631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590607 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.001 local terms energy: -139.362007 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -513.924823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.924823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.254066 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -140.677 Base-Backbone interact. energy: 2.051 local terms energy: -134.427200 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -458.516912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.306855 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -109.480 Base-Backbone interact. energy: 0.731 local terms energy: -138.696707 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -442.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574957 (E_RNA) where: Base-Base interactions energy: -333.813 where: short stacking energy: -120.811 Base-Backbone interact. energy: 0.348 local terms energy: -113.110065 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -575.765585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858098 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.010 local terms energy: -148.536955 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -562.222667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540915 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.004 local terms energy: -158.693903 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -578.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834576 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.041 local terms energy: -159.790040 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.925 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -566.522354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807605 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.003 local terms energy: -153.833719 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.247 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: 109 Temperature: 1.100000 Total energy: -569.053693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431231 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.002 local terms energy: -163.313298 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -543.735153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966405 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.013 local terms energy: -138.320768 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.438869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099369 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.077 local terms energy: -142.358349 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -471.962767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.962767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.834218 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -128.386 Base-Backbone interact. energy: 1.038 local terms energy: -122.056053 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -483.366078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.366078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353153 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -126.584 Base-Backbone interact. energy: 0.913 local terms energy: -131.100453 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -433.812679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.812679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.800621 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.045 local terms energy: -100.977038 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -577.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248795 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.001 local terms energy: -166.471923 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.076 (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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -577.823190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401965 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.000 local terms energy: -153.462548 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -573.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894413 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.005 local terms energy: -159.795156 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.673 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: 110 Temperature: 1.050000 Total energy: -556.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.947015 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.304 local terms energy: -150.751578 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -51.180 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -568.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818974 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.041 local terms energy: -158.001893 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -543.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860212 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.007 local terms energy: -144.249382 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -549.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961171 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -151.645 Base-Backbone interact. energy: 0.253 local terms energy: -150.070536 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -476.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.769999 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -136.051 Base-Backbone interact. energy: 1.955 local terms energy: -132.869100 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -480.263784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.263784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.903378 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.015 local terms energy: -123.892331 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -457.606311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.606311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.146792 (E_RNA) where: Base-Base interactions energy: -334.913 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.013 local terms energy: -128.220500 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -578.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074377 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.049 local terms energy: -154.000631 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.495 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -582.999996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390846 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.000 local terms energy: -162.729333 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -576.668682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850470 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.000 local terms energy: -157.235889 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.226 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -573.282643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570898 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.042 local terms energy: -154.047544 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -560.048008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298149 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.001 local terms energy: -150.316130 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -562.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771130 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.008 local terms energy: -152.716841 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.965 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -544.072868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995169 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.001 local terms energy: -141.029352 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -472.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.447202 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.609 local terms energy: -121.787463 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -465.295152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.295152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.775125 (E_RNA) where: Base-Base interactions energy: -346.750 where: short stacking energy: -131.965 Base-Backbone interact. energy: 1.464 local terms energy: -121.489413 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -445.976423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.856671 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -129.151 Base-Backbone interact. energy: 1.701 local terms energy: -103.912509 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -34.867 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -592.601588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845537 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.041 local terms energy: -164.973307 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -573.572409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.572409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058541 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.010 local terms energy: -162.934051 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -575.176995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419700 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -150.106 Base-Backbone interact. energy: 0.270 local terms energy: -163.411564 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -577.721038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864786 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.595 local terms energy: -162.184875 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -552.806111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163434 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.004 local terms energy: -151.050602 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.254216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712187 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.042 local terms energy: -150.206240 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.867 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -560.259171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741611 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.000 local terms energy: -152.341095 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -477.845632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984125 (E_RNA) where: Base-Base interactions energy: -337.245 where: short stacking energy: -132.741 Base-Backbone interact. energy: 4.586 local terms energy: -150.614043 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -458.694895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.951472 (E_RNA) where: Base-Base interactions energy: -344.645 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.013 local terms energy: -115.293312 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -478.290702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.290702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445126 (E_RNA) where: Base-Base interactions energy: -356.588 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.006 local terms energy: -122.851383 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -586.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382400 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.002 local terms energy: -162.178615 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -52.017 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: 113 Temperature: 0.950000 Total energy: -587.694134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955385 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -162.842 Base-Backbone interact. energy: 0.042 local terms energy: -169.366033 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -576.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769389 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.042 local terms energy: -163.687888 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -565.832634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015748 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.595394 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.969 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -557.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142544 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.262 local terms energy: -150.950833 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -552.217328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839352 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.000 local terms energy: -159.865434 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.218 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -541.554328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484430 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.046 local terms energy: -137.789565 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -470.304343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.207213 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.231 local terms energy: -125.201156 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -448.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.303006 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -123.965 Base-Backbone interact. energy: 0.197 local terms energy: -125.305910 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -521.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.829610 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.002 local terms energy: -152.886524 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.593 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -584.514997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079598 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.002 local terms energy: -164.050045 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -587.183768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346304 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.165 local terms energy: -169.490297 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.430 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -563.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950137 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.001 local terms energy: -148.990691 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.943 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -570.333251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704740 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.868 local terms energy: -161.777533 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -561.542035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043782 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -157.293 Base-Backbone interact. energy: 0.506 local terms energy: -156.852317 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.729 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -551.488595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996095 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.004 local terms energy: -154.676442 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -551.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282601 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.010 local terms energy: -155.261941 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -475.962742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854309 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.580 local terms energy: -123.868247 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -544.786575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052983 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.002 local terms energy: -141.899253 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -440.351861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.351861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162166 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.089 local terms energy: -111.660638 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -574.592868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882339 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.048 local terms energy: -164.370094 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -567.663558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130154 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.539059 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -575.668373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285265 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.008 local terms energy: -156.489562 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -569.354468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.354468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952219 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.001 local terms energy: -160.365367 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.576 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -564.397338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029006 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.595 local terms energy: -160.157191 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.362 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -553.649750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799484 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.006 local terms energy: -142.114189 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.405 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -554.089303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872252 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.010 local terms energy: -148.615793 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.755 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -525.798250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.803261 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.002 local terms energy: -129.510527 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -467.647738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.647738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603095 (E_RNA) where: Base-Base interactions energy: -342.913 where: short stacking energy: -126.335 Base-Backbone interact. energy: -0.422 local terms energy: -131.268453 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -445.493734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.493734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254255 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.451 local terms energy: -122.065245 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -35.841 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: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -575.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980263 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.025 local terms energy: -164.545164 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -575.131520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316095 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.122 local terms energy: -164.104199 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.188 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -581.849040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914819 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.276868 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -577.263298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600211 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.041 local terms energy: -164.426740 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -553.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535442 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.576 local terms energy: -152.857023 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.029 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: 116 Temperature: 1.150000 Total energy: -553.725989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322375 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.378 local terms energy: -148.572564 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -540.790106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412649 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.047 local terms energy: -146.660927 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -536.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.377207 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.001 local terms energy: -144.680535 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -450.190545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.190545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.080025 (E_RNA) where: Base-Base interactions energy: -319.136 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.154 local terms energy: -133.789465 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -35.831 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -460.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979029 (E_RNA) where: Base-Base interactions energy: -335.509 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.241 local terms energy: -129.710984 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -579.276273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442770 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.005 local terms energy: -157.086304 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.673 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -584.695484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082833 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.003 local terms energy: -156.918829 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.973 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -566.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288791 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.000 local terms energy: -163.954278 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.897 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -559.662737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051010 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.012 local terms energy: -140.025452 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.520 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: 117 Temperature: 1.100000 Total energy: -551.381903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.381903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974250 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.291 local terms energy: -151.873293 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.328 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -556.647433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387938 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.157 local terms energy: -164.686700 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.499 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -549.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836576 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.580 local terms energy: -150.818854 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -542.854271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331988 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.004 local terms energy: -144.588083 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -455.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.696141 (E_RNA) where: Base-Base interactions energy: -342.947 where: short stacking energy: -132.918 Base-Backbone interact. energy: 3.158 local terms energy: -120.906760 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -427.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.315289 (E_RNA) where: Base-Base interactions energy: -327.912 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.153 local terms energy: -111.250087 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 11.851 (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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -588.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197068 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.290 local terms energy: -162.155718 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -576.820181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921141 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.002 local terms energy: -154.310303 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -567.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113602 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.002 local terms energy: -149.470032 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -569.673481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286779 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.007 local terms energy: -163.377799 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.799 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -562.969639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175558 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.731121 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -551.475094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138553 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.002 local terms energy: -155.234922 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -554.103948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.551777 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.122 local terms energy: -150.023679 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.710 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -543.732206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296605 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.003 local terms energy: -145.524246 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -454.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238761 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.204 local terms energy: -124.619786 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -449.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891079 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.023 local terms energy: -139.248967 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -588.259447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448527 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.291 local terms energy: -168.924732 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.572 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -576.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065081 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.000 local terms energy: -157.296999 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.073 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -572.161231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634169 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.244 local terms energy: -155.549387 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -572.791470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147684 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.005 local terms energy: -157.307034 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.759 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -558.367923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667519 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -147.713944 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -548.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846998 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.172 local terms energy: -146.551171 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.147 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -543.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261251 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.004 local terms energy: -140.157813 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -531.846364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231075 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.007 local terms energy: -134.200472 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -429.037034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.037034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.720009 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -122.622 Base-Backbone interact. energy: 0.866 local terms energy: -110.459938 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -434.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987888 (E_RNA) where: Base-Base interactions energy: -311.723 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.261 local terms energy: -130.004425 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -579.035569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204939 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -158.059073 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.549 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -580.169767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294181 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.000 local terms energy: -162.149519 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -576.144783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414209 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -152.467683 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -570.671262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015360 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.002 local terms energy: -154.791139 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.822 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -558.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360893 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.001 local terms energy: -143.217322 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.451 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -549.561353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091961 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.012 local terms energy: -148.736926 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -543.909213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.909213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.291995 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -134.873593 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -50.286 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -534.696666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017109 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -150.520 Base-Backbone interact. energy: 0.419 local terms energy: -138.814355 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -50.006 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -454.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059636 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.039 local terms energy: -123.025623 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -435.591589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.591589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.271841 (E_RNA) where: Base-Base interactions energy: -339.152 where: short stacking energy: -117.392 Base-Backbone interact. energy: 0.017 local terms energy: -102.136975 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -579.231704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308394 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.006 local terms energy: -151.710583 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.925 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -577.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607822 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.606831 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.625635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707397 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.124 local terms energy: -157.843512 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -573.111752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354406 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.122 local terms energy: -159.555938 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.457 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069640 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -159.199 Base-Backbone interact. energy: 1.539 local terms energy: -159.113682 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -550.681577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897482 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.046 local terms energy: -149.844714 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -48.244 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -555.351952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.351952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679270 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.161 local terms energy: -149.806024 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.458 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -538.338978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711436 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.006 local terms energy: -141.476735 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -445.890591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.890591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.835359 (E_RNA) where: Base-Base interactions energy: -331.142 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.096 local terms energy: -121.928960 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -423.521727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817159 (E_RNA) where: Base-Base interactions energy: -306.400 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.216 local terms energy: -125.201240 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -588.886394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004963 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.002 local terms energy: -167.488864 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.446 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -570.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273780 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.001 local terms energy: -148.935710 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.870 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -587.462355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656014 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.000 local terms energy: -164.113184 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.264 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: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -579.406307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054375 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.006 local terms energy: -164.425221 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.354 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -567.208776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568504 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.003 local terms energy: -160.098589 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -542.010603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549482 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.010 local terms energy: -151.711475 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.635 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -540.806887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192755 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.001 local terms energy: -151.639472 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -549.495721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872253 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.002 local terms energy: -156.035434 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.511 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.145078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.670852 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.080 local terms energy: -119.139515 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -44.152 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -441.496292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.496292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136456 (E_RNA) where: Base-Base interactions energy: -315.654 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.205 local terms energy: -135.318813 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -587.890869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245708 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.028 local terms energy: -168.151398 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.748 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: 123 Temperature: 0.950000 Total energy: -572.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.023982 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.000 local terms energy: -162.454564 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -576.877461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183836 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.330 local terms energy: -154.072817 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -565.399354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631841 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -157.906826 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -563.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559197 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.172 local terms energy: -152.857053 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.590 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -546.977877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511461 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.004 local terms energy: -146.704811 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -524.153411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598934 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.018 local terms energy: -145.185914 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -522.473434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.608606 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.013 local terms energy: -137.851491 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -532.646904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124791 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.020 local terms energy: -136.656878 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -9.673 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -457.870223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.450500 (E_RNA) where: Base-Base interactions energy: -336.218 where: short stacking energy: -117.086 Base-Backbone interact. energy: 0.376 local terms energy: -124.540512 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -582.704536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988201 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.000 local terms energy: -161.262587 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.774 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -576.031903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435854 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -162.085 Base-Backbone interact. energy: 0.098 local terms energy: -157.457535 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -578.786497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995932 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -160.207998 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -563.694499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467646 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.134 local terms energy: -169.095891 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -565.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796397 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.160 local terms energy: -157.645989 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -552.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761362 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.003 local terms energy: -144.951924 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.310 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -534.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083562 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.044 local terms energy: -157.818008 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -539.464995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.464995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040342 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.002 local terms energy: -141.320001 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -539.027445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637456 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.002 local terms energy: -141.538838 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.075 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -446.600490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393384 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.112 local terms energy: -98.832895 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -589.053320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179162 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -161.981036 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -51.729 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652830 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.048354 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.279986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794832 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -142.720878 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -567.681574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074069 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.008 local terms energy: -152.718222 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -51.878 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: 125 Temperature: 1.100000 Total energy: -562.569084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962906 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.161960 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -553.345772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264411 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.128 local terms energy: -159.259679 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.183 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -534.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953342 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.064 local terms energy: -139.737393 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -546.365584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068755 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.002 local terms energy: -140.250722 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.101 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -536.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020176 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.319 local terms energy: -154.493449 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -436.905335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732545 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.975 local terms energy: -104.635079 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -39.877 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -588.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275082 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -166.710265 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.038 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -591.643831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876715 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.008 local terms energy: -167.893512 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -565.531096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804899 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.020 local terms energy: -157.431175 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.579 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -568.756036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879844 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -153.630814 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -563.005969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.005969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423370 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.001 local terms energy: -150.791421 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -555.498974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616187 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.158 local terms energy: -142.952055 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.966 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -533.026594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530052 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.002 local terms energy: -144.734832 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -544.548417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022011 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.003 local terms energy: -148.306194 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -520.547139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569660 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.004 local terms energy: -137.596442 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.773 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: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -440.321019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.321019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.220486 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.233 local terms energy: -121.199211 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -588.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562274 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.126 local terms energy: -162.086698 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.848 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -581.174399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358510 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.802886 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -52.220 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.932790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206193 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.006 local terms energy: -166.253001 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -572.848359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059314 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.001 local terms energy: -159.211446 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -546.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609870 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.010 local terms energy: -147.086955 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -551.834441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732953 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.000 local terms energy: -147.875861 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.054 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -541.001917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743778 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -150.486 Base-Backbone interact. energy: 1.514 local terms energy: -149.242768 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -546.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728024 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -154.533 Base-Backbone interact. energy: 0.119 local terms energy: -143.331650 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -523.604987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.604987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.254798 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.001 local terms energy: -138.281206 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -47.280 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -508.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716918 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -138.912 Base-Backbone interact. energy: 3.039 local terms energy: -131.106075 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -589.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784269 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -156.134401 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -585.327671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590539 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.537329 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -52.091 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -572.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525138 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.010 local terms energy: -159.632704 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -568.207627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737576 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.575 local terms energy: -156.176196 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -50.564 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -556.460282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820799 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.005 local terms energy: -160.206536 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -559.836508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201909 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.010 local terms energy: -156.997638 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.496 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439738 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -152.883 Base-Backbone interact. energy: 1.481 local terms energy: -135.977839 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -47.204 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: 128 Temperature: 1.250000 Total energy: -536.911544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.911544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237177 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.006 local terms energy: -149.352721 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -532.862170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.197622 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.293 local terms energy: -131.194563 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -535.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.282814 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.001 local terms energy: -140.605668 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -588.414937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503041 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.577 local terms energy: -170.784727 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -586.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107773 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.034651 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.662 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.757731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102808 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.000 local terms energy: -164.172278 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -569.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.366487 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.004 local terms energy: -154.574175 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -560.823389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230848 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.000 local terms energy: -149.288938 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -51.908 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -544.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889348 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.001 local terms energy: -147.632373 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -552.017172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.552751 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.124 local terms energy: -158.277454 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -545.992098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861593 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.001 local terms energy: -144.650928 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -536.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457198 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.001 local terms energy: -139.731932 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -513.371182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287098 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.007 local terms energy: -143.417937 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.416440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122216 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -167.080666 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -575.434045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760000 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.280 local terms energy: -157.921228 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.996 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.539502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898626 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.985822 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.122 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: 130 Temperature: 1.050000 Total energy: -565.742816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183032 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.171 local terms energy: -153.193368 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.143 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -549.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560730 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -152.889 Base-Backbone interact. energy: 1.540 local terms energy: -151.643760 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -555.001778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674038 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.001 local terms energy: -143.502538 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -557.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393469 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.713 local terms energy: -156.914311 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -535.294781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426256 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.001 local terms energy: -135.479455 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -531.915637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105005 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.005 local terms energy: -142.091389 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -527.464850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.110931 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.003 local terms energy: -147.704576 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -585.774291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183225 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.002 local terms energy: -163.171249 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -581.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685068 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.005 local terms energy: -160.946550 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.931 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -565.418402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.978529 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.211 local terms energy: -152.718337 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.512 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -560.513183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833322 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -157.738 Base-Backbone interact. energy: 1.083 local terms energy: -152.983781 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -558.340984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747533 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.003 local terms energy: -141.016203 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -47.283 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: 131 Temperature: 1.150000 Total energy: -550.043752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365164 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.135 local terms energy: -155.119191 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -549.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384301 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.006 local terms energy: -160.413296 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -533.508601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.209304 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.002 local terms energy: -146.257835 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -537.863564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355165 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.374 local terms energy: -131.438715 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -533.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170534 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -156.683 Base-Backbone interact. energy: 2.366 local terms energy: -141.036443 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -582.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675369 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.003 local terms energy: -160.571886 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.173 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -585.352088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761290 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.017 local terms energy: -165.466441 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.816 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -574.719358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989678 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.002 local terms energy: -154.368936 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -559.079496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382173 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.655582 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -553.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733542 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.008 local terms energy: -145.523741 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -547.298745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.298745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121030 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.004 local terms energy: -147.067636 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -50.538 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: 132 Temperature: 1.200000 Total energy: -544.273076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954626 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.001 local terms energy: -146.909608 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -551.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800507 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.001 local terms energy: -146.128386 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.060 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -536.580973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.580973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875916 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.218 local terms energy: -134.628944 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -537.088835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.676650 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.244 local terms energy: -147.976932 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.322 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -584.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920423 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.598512 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.817 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -578.116140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415490 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.004 local terms energy: -156.591669 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.848 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -582.855290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216623 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.074 local terms energy: -168.771402 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -562.697791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302556 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.004 local terms energy: -153.932558 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -551.130898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.710706 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.290 local terms energy: -144.885472 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.922 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.298552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360918 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.004 local terms energy: -142.937274 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -545.751832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.751832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277692 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.000 local terms energy: -148.916258 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -543.914489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318594 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.001 local terms energy: -142.933332 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -533.572888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.572888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454094 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.172 local terms energy: -147.893576 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -536.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561360 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.309623 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -590.952658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542833 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.298 local terms energy: -162.987213 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.101 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -580.087434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934962 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.037 local terms energy: -161.234926 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.296650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.296650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849937 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.001 local terms energy: -163.606302 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.164 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -561.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450297 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.003 local terms energy: -160.011336 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.856455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.054143 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.002 local terms energy: -149.765504 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -543.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373623 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.002 local terms energy: -140.343126 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -548.548245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739184 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.025127 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -536.779272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884612 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.002 local terms energy: -132.940312 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -539.743294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453756 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.001 local terms energy: -141.230844 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -522.877347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915754 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.001 local terms energy: -132.646927 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -48.786 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -586.070519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206690 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.004 local terms energy: -161.518435 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -578.701929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814165 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.002 local terms energy: -158.003845 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -572.703469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952631 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.321 local terms energy: -159.620939 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899560 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.002 local terms energy: -154.952061 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -551.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147950 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.247 local terms energy: -149.803431 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -570.337105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783008 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.004 local terms energy: -158.525127 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -542.353598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764830 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.003 local terms energy: -148.900963 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -46.773 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -532.910584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.274998 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.003 local terms energy: -133.401535 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -530.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735608 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.066 local terms energy: -141.689184 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -524.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360870 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.009 local terms energy: -126.356545 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -591.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.889341 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -169.266695 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -50.345 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -581.826709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928336 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.000 local terms energy: -163.101713 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.201 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: 136 Temperature: 1.000000 Total energy: -563.689273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.501605 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.002 local terms energy: -154.766042 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.587 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -564.374210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249794 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.240 local terms energy: -147.507450 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -47.566 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -554.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575716 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.052 local terms energy: -150.369243 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -558.997380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159317 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -147.736964 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -531.094831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.377513 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.002 local terms energy: -125.075851 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -47.477 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -542.245943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696103 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.735748 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -535.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.334681 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.444 local terms energy: -139.839740 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -521.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141210 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.292 local terms energy: -128.570114 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -595.352460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496228 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -166.227131 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.245 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -581.671053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986877 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.241 local terms energy: -165.097689 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.360333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500178 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.041 local terms energy: -153.060846 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -572.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133937 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.002 local terms energy: -154.586809 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.317 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -541.512760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.512760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039618 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.176 local terms energy: -149.380840 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -551.873504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590706 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.007 local terms energy: -147.845381 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -541.650068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446857 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.002 local terms energy: -145.369835 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.929 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -540.036365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797708 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.010 local terms energy: -158.512840 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -547.795333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451020 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.016 local terms energy: -152.952909 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -51.299 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -540.110784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270279 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.031 local terms energy: -136.736734 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -584.995175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336888 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.584 local terms energy: -162.328188 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -52.354 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -582.838764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961700 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.280 local terms energy: -168.098129 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -571.627070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.864795 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.006 local terms energy: -153.518405 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -564.211970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.211970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434916 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.016 local terms energy: -157.687516 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.200 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -555.207546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.207546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.969951 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.001 local terms energy: -155.423970 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.561 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -546.401943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778629 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.261 local terms energy: -139.317654 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -544.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768912 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.022 local terms energy: -139.940003 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -544.775005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201416 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.177 local terms energy: -145.306588 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -517.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875125 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.005 local terms energy: -126.658973 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -517.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481514 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.165 local terms energy: -136.280823 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -584.721970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195257 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.488673 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -589.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524438 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.041 local terms energy: -164.515344 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.337 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -576.329993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050051 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -160.485534 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -562.602671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882025 (E_RNA) where: Base-Base interactions energy: -415.290 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.576 local terms energy: -147.188371 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -565.314365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539993 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.002 local terms energy: -153.452020 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -552.422529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510659 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.014 local terms energy: -147.661425 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -542.849798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367728 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.124 local terms energy: -147.483380 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -541.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555018 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.002 local terms energy: -151.823345 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -527.698636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.222038 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.032 local terms energy: -130.023919 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -525.435652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.837058 (E_RNA) where: Base-Base interactions energy: -379.338 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.006 local terms energy: -146.492351 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.923 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130701 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.001 local terms energy: -172.863186 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -584.249777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582388 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.056871 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -572.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562115 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.000 local terms energy: -168.493069 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.609 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -559.412957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059767 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.003 local terms energy: -151.670972 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -561.623450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979189 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.011 local terms energy: -152.981108 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.839 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884842 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.001 local terms energy: -148.184209 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.142 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -553.506384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.506384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618340 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.002 local terms energy: -148.560097 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -49.539 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -527.393765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025691 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.056 local terms energy: -142.448590 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -540.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661405 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.001 local terms energy: -144.686505 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -521.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323282 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.002 local terms energy: -136.272981 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -590.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502160 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.000 local terms energy: -161.063690 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.072 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -582.252504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467786 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.001 local terms energy: -165.297399 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.215 (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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -581.838071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067963 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.119394 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -561.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091772 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.003 local terms energy: -156.234560 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.996 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: 141 Temperature: 1.100000 Total energy: -564.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548612 (E_RNA) where: Base-Base interactions energy: -410.082 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.005 local terms energy: -156.086329 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -560.658738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327618 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.002 local terms energy: -150.679427 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -48.102 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -547.294714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440894 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.076 local terms energy: -138.334767 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.608 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -545.317312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877329 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.003 local terms energy: -147.684189 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -528.365329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291787 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.004 local terms energy: -141.882090 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -513.566356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168647 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.067 local terms energy: -129.583153 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -46.267 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -589.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927594 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.003 local terms energy: -160.202209 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.706 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -574.204533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.306702 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.001 local terms energy: -158.398892 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -578.447088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580464 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.471989 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -573.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879918 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.041 local terms energy: -155.902147 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -568.148407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464525 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.157 local terms energy: -160.788924 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.908 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -552.386827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844806 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.001 local terms energy: -144.932521 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -550.242203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173386 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.001 local terms energy: -153.845281 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.525 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -541.949395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235140 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.007 local terms energy: -137.405714 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -515.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070379 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.297 local terms energy: -135.493714 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -504.995847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.995847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.599825 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -146.103 Base-Backbone interact. energy: 2.989 local terms energy: -135.636782 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -593.371341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608022 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.001 local terms energy: -172.969388 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -50.701 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -577.769733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979760 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.206627 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.054 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -572.153363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595005 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.009 local terms energy: -153.554048 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -572.470612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707325 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.400 local terms energy: -166.591540 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -50.587 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -555.963033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443925 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -156.076580 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.371 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -560.839295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342457 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.035111 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -553.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048399 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.787968 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -542.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443364 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.049 local terms energy: -155.441544 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -519.072562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.072562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634513 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.182 local terms energy: -129.945564 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -518.976307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.395931 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.005 local terms energy: -132.745773 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -588.218561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370022 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.002 local terms energy: -159.695900 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -577.641601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035760 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.295 local terms energy: -154.448874 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -575.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015132 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.007 local terms energy: -158.275299 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -561.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217430 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.658149 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -563.415383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757053 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.044 local terms energy: -153.605363 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -557.744903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.744903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132259 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.053 local terms energy: -154.687794 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.044 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -551.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861396 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.021 local terms energy: -153.884474 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -541.444601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807543 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.011 local terms energy: -154.316028 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -512.750297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.750297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853007 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.060 local terms energy: -128.474521 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -516.648491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.648491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418728 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.008 local terms energy: -133.188038 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -589.626967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690536 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.001 local terms energy: -167.790303 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.292 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: 145 Temperature: 0.950000 Total energy: -581.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347221 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.000 local terms energy: -156.671774 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -47.889 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -576.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503134 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.239 local terms energy: -165.714581 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -569.892644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294520 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.001 local terms energy: -154.287008 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -554.259825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740428 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -148.812783 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -46.173 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -550.725613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025654 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.042 local terms energy: -146.295016 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.160 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -538.587202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223437 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.280 local terms energy: -140.312041 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.782 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -551.690407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893790 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.206 local terms energy: -151.119494 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -514.525203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082178 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -141.378 Base-Backbone interact. energy: 0.352 local terms energy: -135.026197 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -512.003332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.003332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981981 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.242 local terms energy: -133.232221 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -586.660236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708541 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.114351 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -579.402738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586386 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.001 local terms energy: -163.604507 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.430 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -572.903643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192452 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.141250 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.345 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -571.959476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266341 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.557387 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -560.895230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229521 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.004 local terms energy: -151.507945 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -564.915811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129444 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.000 local terms energy: -162.246391 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -550.794294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393749 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.002 local terms energy: -149.542427 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -535.761075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567537 (E_RNA) where: Base-Base interactions energy: -397.821 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.006 local terms energy: -138.740669 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -531.838693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234653 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.134 local terms energy: -135.433515 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -490.324715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505235 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.219 local terms energy: -120.801963 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -590.315583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388947 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.306222 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -580.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878747 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.349572 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -582.855986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.201879 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -156.477172 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -565.587585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757714 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.029 local terms energy: -162.608154 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -555.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820357 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -155.512545 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -556.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352837 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.015 local terms energy: -146.260788 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.909 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -545.453168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013515 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.217 local terms energy: -151.329394 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -549.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397265 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.126 local terms energy: -149.320618 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -557.820086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622926 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -148.571615 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -501.910463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437063 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.383 local terms energy: -131.184404 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.576 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -591.991777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182385 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.998833 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.608 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -581.117560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320692 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.008 local terms energy: -163.424318 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -567.828296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040094 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.342 local terms energy: -149.093836 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -561.947813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702550 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.510835 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -552.352412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772970 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.003 local terms energy: -145.029457 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.611 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -557.432790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618275 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.330474 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.548048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785895 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.001 local terms energy: -147.401612 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -521.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604007 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -146.098 Base-Backbone interact. energy: 2.587 local terms energy: -135.485892 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -522.438301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833482 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.001 local terms energy: -134.719555 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -533.417546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090216 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.221 local terms energy: -143.792005 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -46.590 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -600.101398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298704 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.000 local terms energy: -162.308990 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.232 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: 149 Temperature: 0.950000 Total energy: -581.155508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291271 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.003 local terms energy: -162.668352 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.819 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -571.208116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610181 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.002 local terms energy: -153.624795 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -567.521588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023954 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.280 local terms energy: -157.927809 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.023 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -561.576726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119874 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -145.106478 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.641905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143845 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.003 local terms energy: -151.976908 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.502 (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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -552.123818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476719 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -139.003239 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -533.213491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066940 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.042 local terms energy: -140.437554 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -532.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347349 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.606 local terms energy: -134.442482 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -532.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.083851 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.046 local terms energy: -135.815296 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -586.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002201 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.001 local terms energy: -168.285617 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -592.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895845 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.000 local terms energy: -171.945806 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.155411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371956 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -157.403198 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -559.186373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709979 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.042 local terms energy: -147.209295 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.869 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -557.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804927 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.015 local terms energy: -154.699078 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -46.607 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -555.140447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565476 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.013 local terms energy: -151.137675 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -556.822533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396437 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.995589 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.214 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -522.143992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.143992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614729 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.284 local terms energy: -134.792791 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -528.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987287 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.002 local terms energy: -137.846403 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -530.004773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964232 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.003 local terms energy: -143.199812 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -594.517394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727463 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.005 local terms energy: -174.579668 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -579.614207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141445 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.000 local terms energy: -160.665637 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -573.850464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011915 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.007 local terms energy: -163.648568 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -562.846974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020212 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.008 local terms energy: -152.411472 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -554.682845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804711 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.316 local terms energy: -142.053406 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -545.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640494 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.004 local terms energy: -142.016231 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -549.800799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024826 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.313 local terms energy: -159.204413 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -542.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490835 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -149.477 Base-Backbone interact. energy: 1.956 local terms energy: -151.698846 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -526.473098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.473098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.992959 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.005 local terms energy: -144.891768 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -514.199029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.199029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830482 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.582 local terms energy: -140.720062 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -592.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957687 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.000 local terms energy: -169.405945 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -52.720 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -579.673414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761846 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.001 local terms energy: -164.133767 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.628 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: 152 Temperature: 1.000000 Total energy: -586.825965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024247 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.005 local terms energy: -170.135980 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -565.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487477 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.103 local terms energy: -160.315289 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.784 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: 152 Temperature: 1.100000 Total energy: -560.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201894 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.000 local terms energy: -148.976024 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -553.140497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653284 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.002 local terms energy: -150.548076 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.414 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -541.015772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314288 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.033 local terms energy: -144.811546 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.815 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -543.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969919 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.297 local terms energy: -139.299852 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -528.192798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506350 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.022 local terms energy: -137.543871 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -511.577370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638347 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.010 local terms energy: -143.230230 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -46.082 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -593.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132782 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.000 local terms energy: -169.296166 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.720 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -582.482170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599627 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.239 local terms energy: -160.923778 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.878 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -571.974621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158249 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.005 local terms energy: -150.222822 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.309 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -564.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273136 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.004 local terms energy: -156.190172 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.197 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -564.577397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770088 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.827761 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -543.641773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.170215 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.028 local terms energy: -145.136213 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.528 (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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -533.909119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664587 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.001 local terms energy: -141.280279 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -542.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083913 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.123 local terms energy: -142.543994 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -521.743187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.268881 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.044 local terms energy: -138.636613 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.658 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -522.203658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298022 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.006 local terms energy: -120.912988 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.264 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -585.658858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715208 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -163.256 Base-Backbone interact. energy: 0.599 local terms energy: -164.811229 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -581.743205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935292 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.003 local terms energy: -163.791279 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -575.778617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973207 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.006 local terms energy: -152.141702 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -567.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577583 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -158.755365 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.143 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: 154 Temperature: 1.100000 Total energy: -561.982600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194754 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.001 local terms energy: -148.335069 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -554.104363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847734 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.242 local terms energy: -146.380442 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.010 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -560.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247176 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.001 local terms energy: -146.866817 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -533.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990055 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.009 local terms energy: -134.818188 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -47.318 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -530.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.504419 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.044 local terms energy: -144.583440 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -523.344522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920002 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.002 local terms energy: -140.327097 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.190140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532522 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.124 local terms energy: -164.567948 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.249 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -579.806954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936286 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.528714 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.813 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.157727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396846 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.157 local terms energy: -155.534256 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -571.010854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308165 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.020 local terms energy: -160.717039 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -580.524798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047447 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.005 local terms energy: -168.022329 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -553.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116915 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.005 local terms energy: -153.718350 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -541.634187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.634187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.962639 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.157 local terms energy: -133.835290 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -528.938070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.382421 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.048 local terms energy: -136.574167 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -49.225 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -517.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817391 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.002 local terms energy: -145.761747 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -523.154721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.226077 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.002 local terms energy: -141.079823 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -587.406668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660250 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.000 local terms energy: -171.472606 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -52.656 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: 156 Temperature: 0.950000 Total energy: -570.832802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085998 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -157.743392 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -575.806260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045969 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.536065 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -556.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587681 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.003 local terms energy: -153.329692 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -549.384853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836534 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.006 local terms energy: -144.325740 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -567.403958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961859 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.000 local terms energy: -156.374442 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.483 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -543.442735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453625 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.002 local terms energy: -148.686793 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -528.735672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819239 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.003 local terms energy: -145.660797 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -535.165819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019869 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.000 local terms energy: -143.126431 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -511.632494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952770 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.424 local terms energy: -130.128528 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -585.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014584 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.041 local terms energy: -166.084961 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -573.748147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980699 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -162.547 Base-Backbone interact. energy: 1.383 local terms energy: -156.495534 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.047743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227503 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.042 local terms energy: -160.535913 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -552.271715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428959 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.026 local terms energy: -149.014814 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.157 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -562.154828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384518 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.214 local terms energy: -153.955501 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -548.706729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733676 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.001 local terms energy: -144.556844 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -543.929209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140244 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -130.755363 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -48.031 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -549.288349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470109 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.095 local terms energy: -153.828248 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -532.140325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259550 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.021 local terms energy: -153.473363 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -524.873527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295117 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.005 local terms energy: -147.358152 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -586.310229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342673 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.007 local terms energy: -166.684782 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -577.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881432 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.003 local terms energy: -162.901881 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -565.831891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158566 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.019 local terms energy: -158.984434 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.640 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -575.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957805 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.002 local terms energy: -157.912797 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -563.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566213 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.217 local terms energy: -148.521265 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.498 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -557.295243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464112 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.001 local terms energy: -151.371052 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.030 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -542.007987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220824 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.003 local terms energy: -135.973536 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -540.471450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623340 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.003 local terms energy: -152.175989 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -534.471863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132210 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.003 local terms energy: -147.499681 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -520.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.460041 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.081 local terms energy: -133.896617 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -579.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098834 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -161.565 Base-Backbone interact. energy: 0.012 local terms energy: -160.404396 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.413 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -570.864631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152678 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.001 local terms energy: -156.955260 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.848 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: 159 Temperature: 1.000000 Total energy: -584.603346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.603346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033157 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.000 local terms energy: -166.976501 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -564.332305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741285 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.123 local terms energy: -142.334618 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -563.523116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319376 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -158.231 Base-Backbone interact. energy: 0.719 local terms energy: -156.577879 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.685 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -551.577916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788782 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.280 local terms energy: -155.683834 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -548.376447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.376447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488502 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -141.316080 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -48.409 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: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -545.646697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541761 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.003 local terms energy: -146.295757 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -531.716111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485184 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.003 local terms energy: -132.211297 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -527.636001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.636001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053028 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.003 local terms energy: -136.743298 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -593.816551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037582 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.001 local terms energy: -167.270310 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -572.023228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386752 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.491649 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.607 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -572.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412677 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.001 local terms energy: -163.137671 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.477902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815657 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.292 local terms energy: -159.654283 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -558.807941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.807941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011010 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.124 local terms energy: -154.968756 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -551.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573381 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.035 local terms energy: -152.124402 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -535.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085569 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.007 local terms energy: -143.197305 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -538.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784620 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.003 local terms energy: -148.105919 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -530.556092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150462 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.007 local terms energy: -143.875535 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -46.647 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -520.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441662 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.180 local terms energy: -135.901105 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -587.188439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404974 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.042 local terms energy: -170.319314 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -576.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239568 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.703467 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479380 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.292 local terms energy: -160.015541 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.923 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -567.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538342 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.933014 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.326191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604234 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.013743 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.690 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -548.849652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126033 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.000 local terms energy: -148.538375 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -545.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171991 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.041 local terms energy: -147.897738 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -535.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923761 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.024 local terms energy: -139.439497 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.101 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -527.166385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666825 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.005 local terms energy: -141.836475 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -529.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.786657 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.001 local terms energy: -149.538083 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -581.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443215 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.553873 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -581.772376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928391 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.003 local terms energy: -163.730468 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.649 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -567.327457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954909 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.702 local terms energy: -161.901974 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -569.741643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161917 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.641499 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -548.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883716 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.002 local terms energy: -148.468640 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -559.488409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936882 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.634 local terms energy: -146.596827 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.912 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -546.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488472 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.002 local terms energy: -148.761177 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -530.229761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727877 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.012 local terms energy: -141.909794 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -532.505877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248881 (E_RNA) where: Base-Base interactions energy: -392.541 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.001 local terms energy: -140.706923 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.712 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -529.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949259 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.007 local terms energy: -141.114392 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -587.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892747 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.123 local terms energy: -164.622875 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -583.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796322 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.199445 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.497 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -568.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769281 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.002 local terms energy: -160.381276 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.362 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -565.660641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760859 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.127 local terms energy: -153.334351 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.100 (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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -556.689712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208646 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.002 local terms energy: -152.564773 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -546.223234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999648 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.129 local terms energy: -142.475347 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -545.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835877 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.290 local terms energy: -147.340352 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -542.350491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519072 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.003 local terms energy: -142.490613 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -536.152212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540664 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.159 local terms energy: -148.484650 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -48.532 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -524.931070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733466 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.753 local terms energy: -138.386856 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -579.566177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682273 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.022 local terms energy: -165.431634 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.550 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -579.942772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099621 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.003 local terms energy: -158.721407 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.269 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -571.082903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269681 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.280 local terms energy: -153.962549 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -559.820858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927660 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.075 local terms energy: -143.502188 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -553.947246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304016 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.005 local terms energy: -162.154392 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.979 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -543.521057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625428 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.007 local terms energy: -156.887470 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -554.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031825 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -150.647545 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -537.336797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029787 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.016 local terms energy: -136.832829 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -528.293296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.262319 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.002 local terms energy: -131.437563 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -7.660 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -517.817118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129447 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.005 local terms energy: -132.600475 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -580.010845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257760 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.576 local terms energy: -164.230704 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.936 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: 165 Temperature: 0.950000 Total energy: -580.347749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548183 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.240 local terms energy: -159.711845 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -48.360 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -580.154755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575361 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.042 local terms energy: -157.880679 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -565.572348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129691 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.004 local terms energy: -156.543943 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -559.393009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516886 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.002 local terms energy: -146.496656 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -556.095988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354867 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.000 local terms energy: -142.907325 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164278 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.002 local terms energy: -128.334816 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -547.132609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651862 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -142.468045 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.869 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -523.570603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191739 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.021 local terms energy: -146.201902 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -517.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263550 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.006 local terms energy: -136.899512 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -586.198199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265284 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.002 local terms energy: -168.619182 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -581.132091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561864 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -163.047270 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -568.059059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365692 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.001 local terms energy: -149.027702 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -572.662221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.662221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829184 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.002 local terms energy: -159.927298 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -52.129 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -549.447785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279135 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.001 local terms energy: -144.294116 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -558.657630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888185 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.004 local terms energy: -146.466214 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -525.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112614 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.044 local terms energy: -135.218572 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -46.518 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -528.643398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590254 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.002 local terms energy: -133.489041 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.279 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -531.606639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.606639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965613 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.002 local terms energy: -137.224662 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -47.727 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -528.295381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.899061 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.007 local terms energy: -139.121402 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.997 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -587.122234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501112 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.000 local terms energy: -161.832280 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.552 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -576.844976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380622 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.143 local terms energy: -167.031009 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -577.116538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358715 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.280 local terms energy: -155.304151 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -569.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201295 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.002 local terms energy: -154.201683 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -553.975383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358384 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.001 local terms energy: -145.455421 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.833 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158068 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.002 local terms energy: -151.346102 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -546.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206643 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.001 local terms energy: -149.941928 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.395 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -530.189879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.628026 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.004 local terms energy: -148.610153 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.006 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -532.522458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904578 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.003 local terms energy: -134.323318 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -514.025756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588791 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.864 local terms energy: -132.998244 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -47.347 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -576.465211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620786 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.002 local terms energy: -158.895535 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -46.673 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: 168 Temperature: 0.950000 Total energy: -583.981512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442115 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.750131 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -50.160 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -570.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531014 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.001 local terms energy: -153.775445 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934661 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -154.051841 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.531675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.926474 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.001 local terms energy: -145.542916 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -47.206 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -546.134469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704214 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.198 local terms energy: -154.439740 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -544.985933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021151 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.001 local terms energy: -147.394259 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -539.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025300 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.364 local terms energy: -152.457771 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -517.785722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.785722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.183875 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.045 local terms energy: -136.029020 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.297 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -509.291221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078650 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.065 local terms energy: -129.317352 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -49.953 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -582.543152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659795 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.045 local terms energy: -162.328750 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -578.046775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.046775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515736 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.134 local terms energy: -162.827916 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.511 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: 169 Temperature: 1.000000 Total energy: -582.365839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412700 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.003 local terms energy: -160.622049 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -561.150057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654608 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.049 local terms energy: -163.489227 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -557.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770559 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.239 local terms energy: -147.472749 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -552.679207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171298 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.003 local terms energy: -155.934960 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -546.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884037 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.002 local terms energy: -146.015165 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -553.500221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.500221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617292 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.018 local terms energy: -152.041015 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -533.771633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.771633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260260 (E_RNA) where: Base-Base interactions energy: -401.845 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.002 local terms energy: -132.490611 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.489 (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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -530.274278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727070 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.354 local terms energy: -132.584633 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -46.160 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -587.502651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982654 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.000 local terms energy: -169.051874 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -581.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642683 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.001 local terms energy: -160.889448 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -571.254785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469544 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.002 local terms energy: -153.617007 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -570.971446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329663 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.386 local terms energy: -158.558174 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -562.861894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346758 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.493 local terms energy: -161.782800 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -557.862437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212314 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.013 local terms energy: -151.016692 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -550.584943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729536 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.291 local terms energy: -148.304577 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -538.174836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652700 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.008 local terms energy: -146.145088 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -535.385316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826057 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.002 local terms energy: -142.934757 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -525.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404075 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.004 local terms energy: -150.950046 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 1.336 (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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -590.065555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560073 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -164.392688 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.205 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -582.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194768 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.418 local terms energy: -163.998206 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -52.349 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -570.167352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493374 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.666354 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.696 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -568.779714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104159 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.006 local terms energy: -159.222499 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -571.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429092 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.124 local terms energy: -167.216598 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -536.498710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974343 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.002 local terms energy: -143.672297 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -546.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355603 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.011 local terms energy: -142.928033 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -47.400 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -546.532179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309061 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.000 local terms energy: -154.285704 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -543.898695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301722 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -140.080917 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -514.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181400 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.043 local terms energy: -136.071607 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -590.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769691 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.005 local terms energy: -163.325943 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -592.300096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522672 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.001 local terms energy: -169.124799 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -575.272479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760202 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.383 local terms energy: -163.469782 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.984 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -563.397821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824184 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.006 local terms energy: -159.921952 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.707 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -564.477002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069020 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.404531 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.123 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -549.892274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574556 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.280 local terms energy: -144.395879 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -49.539 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -547.782350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986067 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.013 local terms energy: -145.032291 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -529.100404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911886 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.830 local terms energy: -133.074646 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -530.042530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712600 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.004 local terms energy: -140.878179 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -513.623385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903539 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.413 local terms energy: -131.200215 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -585.217514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995734 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -168.000297 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.191 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -578.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014765 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.004 local terms energy: -164.906344 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.166 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: 173 Temperature: 1.000000 Total energy: -574.978643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133646 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.000 local terms energy: -162.683040 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.938 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -577.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614099 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.003 local terms energy: -160.590175 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -563.118494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401310 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.340 local terms energy: -151.816278 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.102 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -550.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716760 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.000 local terms energy: -147.245346 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.532 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -547.346037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472584 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.001 local terms energy: -142.550060 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.695 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -531.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.149878 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.285 local terms energy: -132.868367 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -535.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682760 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.065 local terms energy: -149.172111 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.994 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -521.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744127 (E_RNA) where: Base-Base interactions energy: -382.488 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.004 local terms energy: -139.343526 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -587.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167063 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.125 local terms energy: -159.056031 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -574.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565649 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -160.052 Base-Backbone interact. energy: 0.751 local terms energy: -157.105569 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -574.432641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673570 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.007 local terms energy: -162.340744 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -51.292 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -566.582773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975840 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.123 local terms energy: -150.390211 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.364 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -556.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432695 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.048 local terms energy: -144.863152 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -553.840499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207392 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.001 local terms energy: -144.758975 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.219 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -549.329069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554467 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -149.881 Base-Backbone interact. energy: 0.235 local terms energy: -148.001406 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -533.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091108 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.065 local terms energy: -143.185095 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -538.023341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731960 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.046 local terms energy: -154.238189 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -524.378670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869778 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.002 local terms energy: -136.902991 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.275922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719655 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -168.429008 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.153 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -570.773552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856511 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.031 local terms energy: -155.361195 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -51.663 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -574.105465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.638219 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.650495 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.156 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -562.412224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597555 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.001 local terms energy: -155.867506 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.347 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -556.095655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718791 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.290 local terms energy: -155.323858 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -543.190381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.439097 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.323 local terms energy: -146.359425 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -535.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596921 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.004 local terms energy: -147.360454 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -534.542877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.542877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904876 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.002 local terms energy: -135.689413 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -519.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.656554 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.025 local terms energy: -136.641111 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -527.970273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.804871 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.008 local terms energy: -128.514976 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -46.466 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -571.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789897 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.594 local terms energy: -154.088672 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.847 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -581.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481641 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.000 local terms energy: -168.394767 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.916784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303021 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -156.906088 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -575.947962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041875 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.239 local terms energy: -156.350997 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -553.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397831 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.133 local terms energy: -159.033886 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.865000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757330 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.004 local terms energy: -139.774328 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -542.300617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894841 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.043 local terms energy: -143.032332 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.136 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -548.537452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743160 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.002 local terms energy: -143.512422 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -539.096816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.390684 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.008 local terms energy: -147.206657 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -518.007284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960316 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.003 local terms energy: -134.622610 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -582.745179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970510 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.001 local terms energy: -168.641422 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.299 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -576.923463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516237 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.000 local terms energy: -172.646152 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -571.597948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090468 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.003 local terms energy: -154.319470 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -564.206826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843206 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.023708 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -554.648208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.195381 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.002 local terms energy: -143.989990 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -551.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148006 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.005 local terms energy: -142.149606 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -541.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473787 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.037 local terms energy: -133.378959 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -554.732850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126064 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.250 local terms energy: -148.959778 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -524.444843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382666 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.010 local terms energy: -141.517465 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -504.973671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729713 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.621 local terms energy: -139.559858 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -583.094867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605089 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.029 local terms energy: -153.709924 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -575.672817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827820 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.515329 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.703 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -575.365616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440853 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.019 local terms energy: -164.807380 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -561.060243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424497 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.065 local terms energy: -154.330336 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -562.334129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561662 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -152.748082 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -550.744251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944355 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.003 local terms energy: -145.657653 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -538.180107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481647 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -157.648 Base-Backbone interact. energy: 0.370 local terms energy: -127.212944 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -541.645858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994578 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -139.778042 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -48.358 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -506.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899913 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.004 local terms energy: -119.409519 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -529.173465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.173465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372247 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.594 local terms energy: -134.371825 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -592.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454745 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.030 local terms energy: -162.789090 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -581.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954997 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.001 local terms energy: -163.965713 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.192 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -567.126878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353031 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.019 local terms energy: -157.144147 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -566.303974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174578 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.042 local terms energy: -160.131901 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.384 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -553.134784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249671 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.016 local terms energy: -146.592709 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -45.646 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -551.627517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045945 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.003 local terms energy: -149.817556 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -46.941 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -550.335864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977609 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.222 local terms energy: -145.215958 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -539.172352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.896086 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.002 local terms energy: -146.536814 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -503.730909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498553 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.106 local terms energy: -130.303854 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -529.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.996725 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.042 local terms energy: -143.089341 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -598.293564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499907 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.013 local terms energy: -171.891591 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -585.729908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379287 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.165 local terms energy: -162.888953 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -576.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358114 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -156.559183 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.712 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -564.767703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068816 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.131 local terms energy: -147.834207 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -562.298931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482895 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.002 local terms energy: -153.501590 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -540.441542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686511 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -154.135 Base-Backbone interact. energy: 1.386 local terms energy: -144.700999 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -545.601717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155718 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.240 local terms energy: -144.553047 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -533.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799082 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.005 local terms energy: -140.637224 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -50.876 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -528.342026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755887 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.012 local terms energy: -146.762942 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -492.215361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682548 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.003 local terms energy: -132.955919 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -585.863703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250265 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.425 local terms energy: -166.771715 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -576.026179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361637 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.123 local terms energy: -154.668053 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.299 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -575.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426604 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.156 local terms energy: -163.211064 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.509 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -567.721033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326789 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.264925 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.895623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130922 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.065 local terms energy: -142.024619 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -553.526456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941343 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.001 local terms energy: -150.216671 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -46.590 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -541.510034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901446 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.041 local terms energy: -138.468786 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -537.895023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.895023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324305 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.225 local terms energy: -145.186343 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -50.632 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -525.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740585 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.331 local terms energy: -134.715686 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -510.839391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163152 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.008 local terms energy: -125.973903 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -596.219094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390086 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.003 local terms energy: -168.067993 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -579.883762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292131 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -152.374843 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -571.209294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750592 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.000 local terms energy: -165.813784 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270546 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.002 local terms energy: -160.121375 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -564.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156692 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.302 local terms energy: -158.098357 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -537.436699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544018 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.006 local terms energy: -140.379263 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351465 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.002 local terms energy: -147.042163 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -535.295188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.295188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659128 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.290 local terms energy: -134.528327 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -48.425 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -531.590968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851802 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.001 local terms energy: -144.070422 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -510.057034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343400 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.117 local terms energy: -126.105809 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -590.703974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175447 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.825512 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.156 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -581.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659653 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -164.638158 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -567.670318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287209 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.001 local terms energy: -154.956326 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -567.334747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685653 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.009 local terms energy: -150.690341 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.864 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -567.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004385 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.001 local terms energy: -167.913733 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -556.643589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699704 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.001 local terms energy: -153.465993 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -535.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783396 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.017 local terms energy: -147.783368 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -538.811446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611438 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.001 local terms energy: -137.124469 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -534.600499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307233 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.004 local terms energy: -138.984958 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -510.535655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.939297 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.179 local terms energy: -119.769864 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -45.016 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -583.760771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607512 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.003 local terms energy: -161.408266 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.529 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -583.101700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591288 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.003 local terms energy: -169.008679 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.289513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725783 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.015 local terms energy: -159.824660 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -571.188746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677235 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.003 local terms energy: -168.087712 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.604 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -563.429714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730014 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.000 local terms energy: -158.951730 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -550.365616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.636320 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.293 local terms energy: -151.800124 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.910 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -543.522544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151195 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.004 local terms energy: -146.269735 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.395 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -522.404503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830660 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.610 local terms energy: -128.032242 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.477 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -532.738482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774470 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.001 local terms energy: -136.750351 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -527.273846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492397 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.070 local terms energy: -132.555747 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -590.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289359 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.001 local terms energy: -178.484160 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.180 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: 185 Temperature: 0.950000 Total energy: -576.001120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431280 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.001 local terms energy: -162.971385 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -568.022939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424170 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.006 local terms energy: -164.728264 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.007 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -566.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882607 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.002 local terms energy: -162.710023 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -554.915316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.915316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122838 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.000 local terms energy: -150.698094 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.387 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -552.140869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499264 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.005 local terms energy: -140.131279 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -45.414 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -555.484279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732285 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.009 local terms energy: -159.879129 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -540.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525809 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.023 local terms energy: -147.491799 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.015 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -516.677929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409492 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.188 local terms energy: -148.509091 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -539.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891997 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.006 local terms energy: -141.158249 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -587.126443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596738 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.211 local terms energy: -165.069140 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -52.154 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -579.314158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536794 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.063 local terms energy: -155.177339 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -571.996585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911461 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.124 local terms energy: -159.929772 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -556.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952476 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.002 local terms energy: -147.511484 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.819 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -549.841550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940407 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.007 local terms energy: -148.820987 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -553.208528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656634 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.002 local terms energy: -144.762540 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -49.065 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -544.786747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.298715 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.007 local terms energy: -156.174389 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -547.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821551 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -141.677937 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.861 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -532.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696406 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -146.191 Base-Backbone interact. energy: 1.146 local terms energy: -148.904530 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -49.432 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -501.824424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417929 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.366 local terms energy: -136.920543 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -583.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885685 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.854 local terms energy: -160.715648 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.767162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010985 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.002 local terms energy: -164.978019 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -51.389 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -574.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518028 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.217 local terms energy: -155.658951 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.810 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -562.690535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963524 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.002 local terms energy: -150.918731 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -48.082 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -563.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762844 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.157 local terms energy: -155.922290 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -552.510580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148818 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.002 local terms energy: -142.186073 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -544.794578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235511 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.015 local terms energy: -142.943283 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -47.905 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -550.376010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023450 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.001 local terms energy: -149.259768 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -515.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.910556 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.722 local terms energy: -130.935626 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -527.266528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.266528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880096 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.043 local terms energy: -142.845860 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -590.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838222 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -168.187534 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.632 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -590.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028138 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -169.282313 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -572.044708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218102 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.046 local terms energy: -156.955119 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -556.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937259 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.182 local terms energy: -153.193119 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.273 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -561.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606700 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.002 local terms energy: -156.511570 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -558.767687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217909 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.598 local terms energy: -151.895842 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -50.831 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -547.402327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921251 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.004 local terms energy: -149.972579 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -548.765722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237949 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.017 local terms energy: -150.673893 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.939 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -530.191881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.904416 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.049 local terms energy: -137.455194 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -46.008 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -534.739495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374460 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.011 local terms energy: -148.272118 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -590.211960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690321 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.002 local terms energy: -169.096917 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -575.601654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.601654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926069 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.042 local terms energy: -155.328849 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -51.225 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -578.414029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796303 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.284 local terms energy: -162.600836 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -560.793037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124307 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.009 local terms energy: -158.002212 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.115 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -565.354570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230153 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.015 local terms energy: -156.378139 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -552.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010646 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.772 local terms energy: -147.022280 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.227 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -550.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804180 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -154.305 Base-Backbone interact. energy: 1.574 local terms energy: -154.012238 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -531.626386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852404 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.011 local terms energy: -134.470072 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.667 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -544.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055368 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.000 local terms energy: -156.157693 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -518.043248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444641 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.002 local terms energy: -133.806238 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.675 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -586.086371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302011 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.244 local terms energy: -163.539332 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -585.393539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680851 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.212283 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.901 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -572.705514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951382 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.218 local terms energy: -164.572135 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.273 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: 190 Temperature: 1.050000 Total energy: -573.471165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708404 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.001 local terms energy: -167.829974 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -52.390 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -560.836020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357225 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.049 local terms energy: -151.391473 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.514 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -557.985600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178025 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.567865 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -547.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893343 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.009 local terms energy: -138.954315 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.779 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -539.772010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.245602 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.036 local terms energy: -146.695235 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -528.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621628 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.623 local terms energy: -138.288922 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -523.842743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.842743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.751637 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.411 local terms energy: -137.639640 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -47.742 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -589.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396606 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -169.608638 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -587.532280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810723 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.245079 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.278 (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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -573.712306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919826 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.001 local terms energy: -166.735617 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.227 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: 191 Temperature: 1.050000 Total energy: -568.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281561 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.002 local terms energy: -148.955300 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -563.820814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970488 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.591 local terms energy: -154.923044 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767935 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.003 local terms energy: -149.727799 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -551.667360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012103 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.010 local terms energy: -150.550794 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -545.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829175 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.001 local terms energy: -153.180425 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -529.633071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084909 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.121 local terms energy: -145.494911 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 1.452 (S_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: 191 Temperature: 1.350000 Total energy: -528.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137962 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.005 local terms energy: -152.010145 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -49.263 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -592.351494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652278 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.042 local terms energy: -162.984169 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -583.583846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817873 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.000 local terms energy: -160.199385 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.475 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -583.507592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708229 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.007 local terms energy: -163.710039 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.544 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: 192 Temperature: 1.050000 Total energy: -567.149031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531010 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.000 local terms energy: -159.241149 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -569.325231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635498 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.945643 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.270 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -554.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920665 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.003 local terms energy: -153.457031 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -554.743262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535612 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.397 local terms energy: -149.217068 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -548.937496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415059 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.415 local terms energy: -145.932990 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -534.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709129 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.001 local terms energy: -147.831335 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.241 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -521.068537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.068537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.642708 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.007 local terms energy: -131.432279 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -588.291901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564208 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.007 local terms energy: -168.722810 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -582.095245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463632 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.000 local terms energy: -164.226931 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -575.225612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652554 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.232330 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -568.516635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807405 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.047 local terms energy: -159.874882 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -563.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025696 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.006 local terms energy: -153.084201 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -559.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626894 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.005 local terms energy: -148.868289 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -551.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900040 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.043 local terms energy: -149.640477 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -540.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923642 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.036 local terms energy: -146.264290 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.138 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -543.483633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.483633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002489 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.005 local terms energy: -148.349996 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -523.737237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.737237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.807299 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.001 local terms energy: -135.969808 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.654 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.213283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440428 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.002 local terms energy: -169.589555 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.208 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -582.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734606 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.247 local terms energy: -161.460202 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.735 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -572.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.711235 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.785189 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -557.756059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.756059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993957 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.000 local terms energy: -150.262204 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -562.247532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597578 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.001 local terms energy: -152.245474 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.405 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -556.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228257 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.285 local terms energy: -158.568664 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -553.745531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917754 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.000 local terms energy: -153.951512 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -523.453563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.453563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222881 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.288 local terms energy: -142.919602 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -535.758412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.248699 (E_RNA) where: Base-Base interactions energy: -399.788 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.008 local terms energy: -136.453304 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -515.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524797 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.004 local terms energy: -131.122374 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542678 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.003 local terms energy: -163.415445 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -582.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908833 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.197 local terms energy: -161.072602 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.075 (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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -579.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089719 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.017 local terms energy: -159.540317 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -568.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513357 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.041 local terms energy: -150.937041 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.474 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -552.265040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459086 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.005 local terms energy: -140.612706 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -553.632789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950850 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.004 local terms energy: -149.674543 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -534.475166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884677 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.167 local terms energy: -142.708117 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -539.166484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829864 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.041 local terms energy: -137.204945 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -529.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119744 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.008 local terms energy: -143.420228 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -528.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466568 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.002 local terms energy: -134.635684 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -581.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302187 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.003 local terms energy: -159.127040 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.585 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -582.709610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805940 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -168.659152 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.096 (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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -574.813252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097365 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.004 local terms energy: -167.814152 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.225 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -565.769855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913348 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.124 local terms energy: -162.979315 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -563.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245374 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.011 local terms energy: -149.414730 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -543.290272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914250 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.002 local terms energy: -143.191391 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.819 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -546.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749485 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.043 local terms energy: -149.242812 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -541.644217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.644217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.007295 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.004 local terms energy: -149.175934 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -539.776929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374516 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -142.595 Base-Backbone interact. energy: -1.217 local terms energy: -150.653025 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.438 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -517.889261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153208 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.001 local terms energy: -130.946956 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -592.383063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574668 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.053 local terms energy: -173.526015 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -577.804365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280069 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.242 local terms energy: -164.622868 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -570.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507313 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -151.374892 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -565.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211565 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.001 local terms energy: -148.769896 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.963 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -551.008179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159657 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.000 local terms energy: -143.474409 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.993 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -549.842492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626175 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.017 local terms energy: -145.934259 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -543.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683047 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.004 local terms energy: -150.635108 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -50.136 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -532.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185501 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.003 local terms energy: -145.833534 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -544.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.693595 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -145.253809 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -497.154977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.154977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.605450 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.004 local terms energy: -119.879158 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -584.619180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731594 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.003 local terms energy: -162.153393 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -579.574834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719011 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.002 local terms energy: -157.917083 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.445 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -574.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323968 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.380 local terms energy: -154.683184 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.550 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -563.839934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128854 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.050 local terms energy: -145.480336 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.497 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -557.567846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753891 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.001 local terms energy: -152.834503 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.821 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -560.373538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781681 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.002 local terms energy: -158.125982 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.927 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -533.509766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195528 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.030 local terms energy: -142.538473 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -45.341 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -547.938103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014564 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.002 local terms energy: -153.546339 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -49.993 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -515.164393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502676 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.008 local terms energy: -130.779786 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -524.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782478 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.002 local terms energy: -136.487912 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -587.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742302 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.005 local terms energy: -162.795325 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -575.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145771 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.000 local terms energy: -157.227362 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.872 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: 199 Temperature: 1.000000 Total energy: -577.137924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552568 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.042 local terms energy: -159.287256 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.233 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -577.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879107 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.029 local terms energy: -164.355828 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -556.125552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522388 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.002 local terms energy: -151.245512 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -546.596415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457943 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.004 local terms energy: -149.990809 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -559.661148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104654 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.953672 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -51.252 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -540.447563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541948 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.005 local terms energy: -146.594137 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -542.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.916894 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -144.174832 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -518.224477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.224477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713480 (E_RNA) where: Base-Base interactions energy: -395.206 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.001 local terms energy: -123.505944 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -49.213 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -591.237095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276817 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.002 local terms energy: -172.481582 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.696 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -573.609114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021909 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.041 local terms energy: -153.639791 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.943 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -576.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244832 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.042486 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -570.520682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925077 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.913 local terms energy: -161.504461 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.449 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -553.688390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107664 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.002 local terms energy: -145.989068 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.911968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.575443 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.002 local terms energy: -145.999640 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -560.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939175 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.006 local terms energy: -161.124338 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -535.811045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499689 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.006 local terms energy: -140.405935 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -530.896593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331775 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.169 local terms energy: -130.707879 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -49.337 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -518.398671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.398671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792129 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.002 local terms energy: -134.497452 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.509 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -585.373602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659960 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.519444 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.547 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -584.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337359 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.158 local terms energy: -166.085717 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -570.877682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535594 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.157 local terms energy: -163.697445 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -559.441224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649651 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.002 local terms energy: -150.861642 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -571.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081613 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.047 local terms energy: -168.651674 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.266 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.833577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.251646 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.002 local terms energy: -155.969084 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -46.742 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -539.314570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295827 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.320 local terms energy: -141.600069 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -536.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500797 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.214 local terms energy: -144.710474 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.056 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -533.135643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634613 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -135.192093 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -511.370791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681569 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.661 local terms energy: -131.403866 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -588.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684204 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.161 local terms energy: -168.986623 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -577.861224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103420 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.240 local terms energy: -149.817025 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -571.376405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592104 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.015 local terms energy: -162.998354 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.803 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: 202 Temperature: 1.050000 Total energy: -567.563277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678343 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.002 local terms energy: -154.666497 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -549.905507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362363 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.002 local terms energy: -151.239005 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -559.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316926 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.005 local terms energy: -145.611381 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.459023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262985 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.019 local terms energy: -156.603023 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -543.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434695 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.016 local terms energy: -142.971303 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.468 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -517.408527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594826 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.003 local terms energy: -136.222403 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -42.396 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -522.440474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.440474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.931795 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.286 local terms energy: -136.724111 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -588.304293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444724 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.000 local terms energy: -164.894427 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -575.082643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301498 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.413 local terms energy: -167.932291 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623080 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.082 local terms energy: -164.021016 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -564.782188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120617 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.000 local terms energy: -158.640335 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -555.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689559 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.010 local terms energy: -147.592065 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -554.794732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348523 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.001 local terms energy: -152.374493 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -546.899848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574144 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.107 local terms energy: -144.750485 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -46.940 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -532.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.257119 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.006 local terms energy: -139.925202 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -45.632 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -518.717581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.717581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252829 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.127 local terms energy: -130.277675 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -45.302 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -518.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699031 (E_RNA) where: Base-Base interactions energy: -374.045 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.498 local terms energy: -144.155542 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -581.356465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607737 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.587 local terms energy: -158.625429 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.098 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -579.415614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109579 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.005 local terms energy: -163.112491 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.519 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.212411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565610 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.158 local terms energy: -160.549346 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.808 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -575.096634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415109 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.000 local terms energy: -157.108128 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -554.595928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315613 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.001 local terms energy: -144.657533 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -547.649469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376634 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.890 local terms energy: -142.952484 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -544.825253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895218 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.032 local terms energy: -138.476381 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.575 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -536.837987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336481 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -149.303 Base-Backbone interact. energy: 0.534 local terms energy: -151.592761 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -528.291633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.291633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.567204 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.005 local terms energy: -135.975512 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -522.282133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599779 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.006 local terms energy: -139.892649 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -594.839011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180861 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.003 local terms energy: -171.844165 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -49.549 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -580.577951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792457 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -158.156 Base-Backbone interact. energy: 0.024 local terms energy: -168.983770 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -50.657 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -571.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313499 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.001 local terms energy: -146.805153 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.399 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: 205 Temperature: 1.050000 Total energy: -562.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270640 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.005 local terms energy: -158.328046 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.042 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -567.269413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809178 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.838389 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.858 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -537.022690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645368 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.004 local terms energy: -146.695181 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -545.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743833 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.170 local terms energy: -153.581977 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -543.833129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270003 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -155.976 Base-Backbone interact. energy: 1.831 local terms energy: -139.801939 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -523.273148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524674 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.003 local terms energy: -142.669693 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -531.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.393640 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.239 local terms energy: -143.707716 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -582.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945031 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.133 local terms energy: -159.366118 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.710 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -578.432857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616783 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.003 local terms energy: -169.461003 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -581.253117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443799 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.876847 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.177 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -571.726027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943344 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.238 local terms energy: -162.424993 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -553.096714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637060 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.001 local terms energy: -146.921690 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -553.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627699 (E_RNA) where: Base-Base interactions energy: -402.069 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.002 local terms energy: -152.557336 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -537.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912759 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.280 local terms energy: -137.368480 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -50.001 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -541.225065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983028 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.005 local terms energy: -138.957941 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -48.258 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -531.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999252 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.001 local terms energy: -136.702513 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -526.700797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300493 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.007 local terms energy: -136.055972 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -586.496027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609958 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.280 local terms energy: -153.528715 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -50.224 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -579.667916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990400 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.000 local terms energy: -154.741581 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -575.605717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000389 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.005 local terms energy: -162.443443 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.468 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.911185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424551 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.348284 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -550.504274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823608 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.026 local terms energy: -147.386113 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -554.325231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.620123 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.001 local terms energy: -151.888219 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -549.878761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.714381 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.003 local terms energy: -148.196349 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -542.082151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177004 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.612 local terms energy: -147.734466 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -545.710789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847505 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.002 local terms energy: -145.388777 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -530.386133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312559 (E_RNA) where: Base-Base interactions energy: -380.137 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.002 local terms energy: -151.273522 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.926 (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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -589.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841256 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.005 local terms energy: -167.583441 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.043 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -581.754951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016922 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.001 local terms energy: -168.780486 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -570.309862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682651 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.491 local terms energy: -163.350173 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -570.992109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316324 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.001 local terms energy: -160.064470 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -560.080759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579530 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.001 local terms energy: -155.231324 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.580 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -549.371340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698149 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.090 local terms energy: -158.045008 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -47.643 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -545.988315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078024 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.212 local terms energy: -143.367361 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -534.359392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.371379 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.647 local terms energy: -139.291501 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -524.478816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849059 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.004 local terms energy: -137.570086 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -528.523654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.523654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.032607 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.291 local terms energy: -142.683469 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -48.682 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -586.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863578 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -165.741872 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -581.210110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302657 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.240 local terms energy: -165.693597 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -571.021207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975580 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.042 local terms energy: -158.560058 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.464 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -550.144435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570191 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.041 local terms energy: -145.272802 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.078 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -560.833121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453048 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.987 local terms energy: -153.507186 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.716 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -570.098613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867845 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.000 local terms energy: -157.472938 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -540.470285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.470285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655646 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.053 local terms energy: -146.099108 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -549.129699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447802 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.698 local terms energy: -137.045506 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -530.884811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.317181 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.090 local terms energy: -139.637691 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -48.273 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -532.098993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527310 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.003 local terms energy: -144.786885 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -580.976068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103980 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.003 local terms energy: -161.329584 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -580.271768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871482 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.971261 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -564.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116536 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.002 local terms energy: -155.897313 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -565.318399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667881 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.281 local terms energy: -160.567353 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -564.782929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237573 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.002 local terms energy: -147.634014 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -547.321973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578829 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.490 local terms energy: -146.756469 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.645 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -551.480479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684060 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.008 local terms energy: -156.875802 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -529.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.893474 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.039 local terms energy: -140.920467 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -519.760699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.760699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987835 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.011 local terms energy: -125.213570 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -515.876318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146506 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.125 local terms energy: -136.208311 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -589.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081008 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.241 local terms energy: -169.522341 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -583.229914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505938 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.042 local terms energy: -162.981096 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -562.186770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220006 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.182 local terms energy: -150.156160 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -572.114054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296006 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.000 local terms energy: -150.636630 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -45.489 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: 211 Temperature: 1.100000 Total energy: -566.779701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029096 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.420864 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -549.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131876 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.000 local terms energy: -147.430278 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -542.666991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084457 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.212 local terms energy: -148.582804 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -536.927494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424649 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.292 local terms energy: -141.034408 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -529.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617087 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.042 local terms energy: -137.563541 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -513.855260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120358 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.049 local terms energy: -132.837256 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -585.820047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024919 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.000 local terms energy: -160.206528 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -577.506105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615605 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.008 local terms energy: -151.332808 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -570.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625173 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.333 local terms energy: -161.789735 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -559.792488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410682 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.009 local terms energy: -151.290762 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -566.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502240 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.041 local terms energy: -156.085121 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -555.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620943 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -158.269 Base-Backbone interact. energy: 1.616 local terms energy: -153.005161 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -545.413185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879552 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.025 local terms energy: -139.649290 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.025 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -542.911477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247052 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.006 local terms energy: -145.377770 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -521.406333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.406333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102414 (E_RNA) where: Base-Base interactions energy: -379.488 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.007 local terms energy: -142.607475 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.723 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -514.857144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614466 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.418 local terms energy: -137.359310 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -590.221347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.756392 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.000 local terms energy: -167.881522 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.096 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: 213 Temperature: 0.950000 Total energy: -583.575328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864894 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.003 local terms energy: -161.374384 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -49.478 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -584.450566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883656 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.041 local terms energy: -170.277676 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -560.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728456 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.002 local terms energy: -149.861135 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -560.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062158 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.001 local terms energy: -152.503537 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -545.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120226 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.159 local terms energy: -155.848004 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.448 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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -548.743786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.456532 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.004 local terms energy: -145.390939 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -51.156 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -525.891972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941022 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.589 local terms energy: -146.046107 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -49.303 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -529.049839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.049839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394394 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.001 local terms energy: -148.167972 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -517.500564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.500564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721894 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.029 local terms energy: -130.005342 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.246544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246544 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.001 local terms energy: -166.639564 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.722 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: 214 Temperature: 0.950000 Total energy: -591.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907436 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.005 local terms energy: -165.182471 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.808 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -576.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998393 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.001 local terms energy: -154.313077 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -564.275134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837522 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.247 local terms energy: -158.516080 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -567.369626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683405 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.001 local terms energy: -155.527763 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.066 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -531.381937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797652 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.083 local terms energy: -145.274492 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.313 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -537.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638123 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.004 local terms energy: -153.176465 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -538.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.239894 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.043 local terms energy: -134.250471 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -48.507 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -522.012733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.016137 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.001 local terms energy: -120.794683 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -514.560423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562767 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.007 local terms energy: -141.263271 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -590.671668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776106 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.242 local terms energy: -161.461445 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -53.427 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -580.269251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342911 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.002 local terms energy: -163.313936 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -563.736624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898727 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.401 local terms energy: -154.131460 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -565.403582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734478 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.001 local terms energy: -154.613568 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.537 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -554.049517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670578 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.238 local terms energy: -145.733446 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -545.444086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039137 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -135.625477 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -533.664981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278468 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.001 local terms energy: -145.168857 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.468 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -545.570022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.141536 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.289 local terms energy: -146.013885 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.464 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -529.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765789 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.002 local terms energy: -143.117736 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -508.730685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.730685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669930 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.048 local terms energy: -135.537819 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -44.901 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.552346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642407 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -174.373767 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.391 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -573.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560223 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.635 local terms energy: -164.156034 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -47.514 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -574.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373923 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.003 local terms energy: -150.849579 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -572.725850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309034 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.157 local terms energy: -162.019561 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -560.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973205 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -149.713751 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -551.442189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030671 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.008 local terms energy: -149.058953 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -544.773242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555278 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -148.724 Base-Backbone interact. energy: -0.001 local terms energy: -153.622505 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -47.897 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -541.486810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535242 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.004 local terms energy: -151.162375 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -526.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.224206 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.015 local terms energy: -144.394109 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -521.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865811 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.002 local terms energy: -129.122290 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -49.472 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -592.645361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.235460 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -166.741539 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.903 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -587.780809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910763 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.001 local terms energy: -164.981332 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.869 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -573.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845008 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.154953 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -569.733389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939494 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.280 local terms energy: -153.935302 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -557.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197126 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.123 local terms energy: -150.912531 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.917 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -538.394656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548931 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.001 local terms energy: -145.602229 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -554.219562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407641 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.058 local terms energy: -143.072366 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -536.078291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774179 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.005 local terms energy: -128.314699 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.659 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -532.292913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.292913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.477212 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.003 local terms energy: -145.494395 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -526.197413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.197413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069486 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.593 local terms energy: -144.794513 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -587.651032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348355 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.290 local terms energy: -167.545528 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.307 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -581.076496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164454 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -156.548925 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.289 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: 218 Temperature: 1.000000 Total energy: -578.256942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530999 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.003 local terms energy: -161.302420 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.196 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.765310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042832 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.299554 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -52.001 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -569.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844218 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.001 local terms energy: -153.032971 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.176 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -546.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086966 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.005 local terms energy: -146.396989 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -545.639035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059099 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.003 local terms energy: -140.702922 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -551.744163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360837 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.002 local terms energy: -151.690351 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -537.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111113 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.009 local terms energy: -141.657003 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -524.262249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971797 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.158 local terms energy: -136.500765 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -45.402 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.712550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104500 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.000 local terms energy: -165.795697 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -588.868488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793814 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.164 local terms energy: -166.872683 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -576.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332749 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.667802 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.151 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -569.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458827 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.002 local terms energy: -154.378776 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.722 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.242389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742764 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.004 local terms energy: -152.181874 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -551.790512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110913 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.241 local terms energy: -156.622096 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.891 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -534.099712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833982 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.011 local terms energy: -144.614931 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -542.043865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.043865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395178 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.479 local terms energy: -149.693450 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -526.209416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457000 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.031 local terms energy: -141.034101 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -523.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669914 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.009 local terms energy: -134.058838 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -589.861149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092351 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.000 local terms energy: -173.472897 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -52.007 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: 220 Temperature: 0.950000 Total energy: -584.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963114 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.014 local terms energy: -163.524782 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -570.509085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025963 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.006 local terms energy: -153.854838 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -567.537330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946203 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.018 local terms energy: -157.100491 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -581.852297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111537 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.731359 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -558.044729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181199 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.001 local terms energy: -158.864852 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -541.398830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.398830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.928344 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.005 local terms energy: -148.945203 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -526.244274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.064671 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.594 local terms energy: -148.119365 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -536.163678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304143 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.002 local terms energy: -143.012209 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -523.472325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.145223 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.203 local terms energy: -139.675644 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -48.462 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -593.201307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374204 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.616 local terms energy: -169.970908 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -580.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428037 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.156 local terms energy: -163.083301 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -568.065308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140074 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.008 local terms energy: -151.423104 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -562.846194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946066 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.000 local terms energy: -155.047344 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -566.587114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609056 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.007 local terms energy: -156.378924 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.707 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.508780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252918 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.001 local terms energy: -167.434559 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -547.972380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.972380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392008 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.002 local terms energy: -146.503442 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -538.792774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624369 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -152.697 Base-Backbone interact. energy: 0.106 local terms energy: -142.361441 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.955 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -525.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.926108 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.008 local terms energy: -129.925850 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -518.897612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.274873 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.011 local terms energy: -124.747672 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -47.451 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -590.916417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191758 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.125 local terms energy: -165.328204 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -585.067861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689253 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.290 local terms energy: -166.531025 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -579.832998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112755 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.000142 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -568.511721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917891 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -154.801897 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.817 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -561.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393004 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.001 local terms energy: -153.413101 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -549.590235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027941 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.003 local terms energy: -144.204381 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -539.320720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093643 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.603 local terms energy: -142.988464 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -46.035 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -538.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879051 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.023 local terms energy: -137.877313 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -559.152808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641130 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.253795 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -509.703589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713517 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.004 local terms energy: -126.130463 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -590.136967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494695 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -167.240053 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -52.196 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -577.457114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724330 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.003 local terms energy: -158.259414 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -574.073059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322148 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.575 local terms energy: -159.853366 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.974 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -565.506022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993802 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.004 local terms energy: -156.038203 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.371 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -555.952889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614240 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.001 local terms energy: -141.058475 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -545.329328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664178 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.008 local terms energy: -150.091079 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -554.481243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186085 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.022 local terms energy: -145.782288 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -538.405797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753204 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.241 local terms energy: -142.077010 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.244 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -536.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612286 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.280 local terms energy: -150.709859 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -516.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.482722 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.589 local terms energy: -132.390523 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -580.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626406 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -160.141173 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -574.135975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.208720 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.002 local terms energy: -156.422099 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -572.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008076 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.002 local terms energy: -161.166622 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.450 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -570.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275287 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.001 local terms energy: -150.808313 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -568.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778413 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.291 local terms energy: -154.975140 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.190 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -553.131129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.511051 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.004 local terms energy: -151.098483 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.402 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -550.719137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507742 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.004 local terms energy: -154.668260 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -539.543615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067897 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.005 local terms energy: -147.247468 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -537.086060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.086060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505966 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -154.790 Base-Backbone interact. energy: 2.734 local terms energy: -136.520000 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -504.750321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949072 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.005 local terms energy: -129.303370 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -588.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307621 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.001 local terms energy: -170.493686 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -53.116 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -583.860055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066476 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.240371 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.203 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: 225 Temperature: 1.000000 Total energy: -565.381926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963488 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.126 local terms energy: -154.926778 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -46.616 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -566.825287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281216 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -148.816964 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -561.804350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159956 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.157 local terms energy: -157.627628 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.481 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -553.513955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467899 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.012 local terms energy: -151.463708 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -544.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579174 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.005 local terms energy: -144.492618 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -548.300591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.300591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543571 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -145.256480 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -533.390359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837148 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -150.360 Base-Backbone interact. energy: 0.242 local terms energy: -138.668601 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -51.601 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -515.481617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000094 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.006 local terms energy: -130.432056 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.527 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -583.765574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902014 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.238 local terms energy: -156.101091 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.196 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: 226 Temperature: 0.950000 Total energy: -573.884108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939116 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.393654 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -572.988466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417559 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.216 local terms energy: -162.771027 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.958 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -568.051730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301947 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.003 local terms energy: -165.725946 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -559.975630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148517 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.041 local terms energy: -143.012949 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -555.052542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403998 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -145.964293 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.038 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -543.646628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020436 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.002 local terms energy: -144.867496 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -48.123 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -537.626651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687476 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.411 local terms energy: -139.427564 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.385 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -533.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971432 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.002 local terms energy: -140.739220 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -517.244251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769672 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.004 local terms energy: -129.502161 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -593.389563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665198 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.000 local terms energy: -172.973259 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -583.167829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397316 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.006 local terms energy: -158.893294 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.944 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -569.921756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324979 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.000 local terms energy: -157.631043 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.257 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -568.559794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317365 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.000 local terms energy: -161.190544 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.924 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -553.656413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922097 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.002 local terms energy: -144.050941 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -543.627494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150737 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.298 local terms energy: -147.774721 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.066 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -544.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035136 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.005 local terms energy: -139.811623 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -46.157 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -531.423603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.423603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787467 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.001 local terms energy: -136.132615 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.371 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -524.866301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.131300 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.005 local terms energy: -121.156883 where: bonds (distance) C4'-P energy: -8.171 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -534.483599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.940348 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.001 local terms energy: -143.351327 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -584.373881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714646 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.001 local terms energy: -169.312663 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -581.277627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754366 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.123 local terms energy: -164.822126 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -568.036083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587467 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -151.235414 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.396474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822963 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.004 local terms energy: -152.586795 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.158 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -554.782813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833971 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.152 local terms energy: -151.873525 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -555.503678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673135 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -144.415317 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -540.572581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799563 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.281 local terms energy: -144.143453 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -543.231261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711329 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.415 local terms energy: -138.367607 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.070 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -527.631352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953310 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.010 local terms energy: -142.994945 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -508.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612198 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.059 local terms energy: -125.045846 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -45.200 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -589.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003565 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.001 local terms energy: -162.889233 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.161 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -571.067406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361953 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.279 local terms energy: -157.287062 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.168 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -569.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512086 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.001 local terms energy: -142.009242 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -566.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614555 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.042 local terms energy: -157.216826 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -50.530 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -554.639498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212466 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.126 local terms energy: -151.485736 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -547.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715733 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.001 local terms energy: -148.757416 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.759 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.819107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062596 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.002 local terms energy: -155.043341 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -535.474410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035274 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.011 local terms energy: -149.408134 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -527.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709858 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.418 local terms energy: -128.056584 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -45.046 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -483.987176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.834882 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -133.795 Base-Backbone interact. energy: -0.217 local terms energy: -134.685434 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -588.927318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405421 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.003 local terms energy: -173.260441 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.492637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568792 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.001 local terms energy: -168.403674 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.136 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: 230 Temperature: 1.000000 Total energy: -571.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429064 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.002 local terms energy: -157.307150 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -568.494540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599658 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.001 local terms energy: -158.545521 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.614 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -549.227015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020343 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -157.005 Base-Backbone interact. energy: 0.145 local terms energy: -145.683922 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -557.636526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.636526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003941 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.002 local terms energy: -150.911283 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -531.561497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811378 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.012 local terms energy: -136.101580 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -529.491835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801041 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.003 local terms energy: -136.652855 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -521.011641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380360 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -152.463 Base-Backbone interact. energy: 0.227 local terms energy: -133.056913 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -515.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.782313 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -150.646 Base-Backbone interact. energy: 0.493 local terms energy: -132.343044 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -585.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200783 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.005 local terms energy: -168.761250 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.690 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: 231 Temperature: 0.950000 Total energy: -583.411510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770222 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.003 local terms energy: -163.609724 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.359 (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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -570.306024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409052 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.176 local terms energy: -155.930689 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -561.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983450 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.001 local terms energy: -147.143546 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -555.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830547 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.003 local terms energy: -151.272825 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.295 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -551.415594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696519 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.004 local terms energy: -144.280629 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -533.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950809 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.002 local terms energy: -139.967309 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -536.500638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707232 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.001 local terms energy: -144.029371 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -545.406821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840546 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.001 local terms energy: -149.228713 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -514.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.003807 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -152.641 Base-Backbone interact. energy: 0.368 local terms energy: -125.682054 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -586.191330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460010 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.018 local terms energy: -161.977895 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -585.245015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663413 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.041 local terms energy: -165.409695 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -569.444915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675703 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.290 local terms energy: -158.618578 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.913 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -567.063089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731610 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.782 local terms energy: -156.307745 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -551.793516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433080 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.001 local terms energy: -147.160916 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -48.488 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -552.868820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152334 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.002 local terms energy: -146.047366 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -48.010 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -546.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086715 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.003 local terms energy: -148.474514 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -535.801132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.308805 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.001 local terms energy: -138.407582 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.569 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -548.219542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901315 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.240 local terms energy: -156.809283 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -527.346153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554496 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.001 local terms energy: -122.222609 where: bonds (distance) C4'-P energy: -6.705 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -586.405636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602836 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.000 local terms energy: -166.606324 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.849 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -587.650793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737581 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.938940 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.752 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -586.453494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526822 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -168.963651 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -570.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586142 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.001 local terms energy: -168.363635 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -549.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257151 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.012 local terms energy: -152.226923 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.509 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -551.873030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159044 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -155.687 Base-Backbone interact. energy: 0.188 local terms energy: -148.533743 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -557.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444488 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.000 local terms energy: -156.337540 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -542.506550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865425 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.000 local terms energy: -146.798253 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -534.263038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.263038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.893055 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.003 local terms energy: -149.247840 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -531.939336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079501 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -148.984 Base-Backbone interact. energy: 0.175 local terms energy: -135.934561 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -585.369068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187211 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.003 local terms energy: -171.344236 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -583.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871347 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.002 local terms energy: -166.320576 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.767 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -577.499786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956516 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.008 local terms energy: -164.665134 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -566.158912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684455 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.004 local terms energy: -148.330917 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -48.398 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -564.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947750 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.010 local terms energy: -152.372214 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -46.542 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -551.561490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932075 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.007 local terms energy: -142.373354 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -547.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413309 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.001 local terms energy: -145.942322 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.771 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -538.198636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495395 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.206 local terms energy: -147.825821 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -552.344558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770761 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.045 local terms energy: -154.810464 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -516.450516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.450516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385383 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.239 local terms energy: -133.185843 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -589.803972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045691 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.001 local terms energy: -172.057037 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.857 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -578.799255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130216 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.000 local terms energy: -159.455173 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.876 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -570.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390555 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.484098 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.265 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -567.421689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671136 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.014 local terms energy: -161.426156 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -560.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260419 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.002 local terms energy: -155.502723 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.563 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.289957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681736 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.240 local terms energy: -156.294946 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -51.637 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -544.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561277 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.001 local terms energy: -142.296102 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -544.653910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008721 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.011 local terms energy: -140.009887 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -513.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348176 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.005 local terms energy: -132.858767 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -517.953566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636508 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.033 local terms energy: -134.448941 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -587.751970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225732 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.001 local terms energy: -168.593970 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.589 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -584.973998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231497 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.000 local terms energy: -160.096952 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -52.869 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -576.788533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601222 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.000 local terms energy: -160.762592 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -562.788753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064180 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.002 local terms energy: -142.744833 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -564.241711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436975 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.002 local terms energy: -168.416987 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.682 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: 236 Temperature: 1.150000 Total energy: -557.850492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098258 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.002 local terms energy: -155.486067 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -539.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925979 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.021 local terms energy: -151.592259 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -544.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.459197 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.001 local terms energy: -142.810390 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -519.643099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833192 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.024 local terms energy: -135.851070 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -529.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360052 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.580 local terms energy: -129.354428 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.724 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -586.200856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561253 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.000 local terms energy: -160.966727 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.337 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -574.978625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508218 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.123 local terms energy: -155.064213 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.206 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -575.506364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139499 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.238 local terms energy: -161.984926 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -566.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502526 (E_RNA) where: Base-Base interactions energy: -411.999 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.043 local terms energy: -155.460399 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.889 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -553.993937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416588 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -156.306 Base-Backbone interact. energy: 1.512 local terms energy: -150.030450 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -550.183629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578389 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.003 local terms energy: -147.257473 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -532.908501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.908501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633422 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.006 local terms energy: -144.786176 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -544.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729775 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.654 local terms energy: -151.524520 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -523.262825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811856 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.016 local terms energy: -140.821642 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -529.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.946738 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.001 local terms energy: -139.017847 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -50.447 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -582.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426843 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.911234 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.999 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -581.300538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310871 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.042 local terms energy: -162.403185 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -579.531644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751441 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.889 local terms energy: -159.609912 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -51.021 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -568.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522473 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.000 local terms energy: -158.223263 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.638 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -563.981060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046043 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.003 local terms energy: -155.569931 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -545.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901412 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.001 local terms energy: -136.792282 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430725 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.003 local terms energy: -155.168679 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -534.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.103055 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.052 local terms energy: -142.986841 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -529.938064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399550 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.012 local terms energy: -137.399325 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -537.397447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.989408 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.005 local terms energy: -147.511725 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.844 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -589.692097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798611 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -166.938421 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.055 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -581.926221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644538 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.000 local terms energy: -158.192660 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -568.015381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570703 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.019 local terms energy: -154.073541 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -51.386 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -564.371038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466278 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.158 local terms energy: -149.396334 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -568.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505775 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.005 local terms energy: -161.852481 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.675 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: 239 Temperature: 1.150000 Total energy: -554.369005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848408 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.003 local terms energy: -153.069307 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -543.024382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397327 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -150.177 Base-Backbone interact. energy: 1.469 local terms energy: -151.005239 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -534.842347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177898 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.002 local terms energy: -140.228290 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -522.227546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158268 (E_RNA) where: Base-Base interactions energy: -388.187 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.001 local terms energy: -134.970171 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -509.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.147970 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.040 local terms energy: -127.760673 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -586.749823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997555 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -171.024283 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.806 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: 240 Temperature: 0.950000 Total energy: -578.531867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903012 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.241 local terms energy: -160.503676 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.501 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -570.736909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298927 (E_RNA) where: Base-Base interactions energy: -406.434 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.011 local terms energy: -164.854641 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -569.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096616 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.298 local terms energy: -158.165327 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.536 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -562.330658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614568 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.000 local terms energy: -153.170891 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -559.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833251 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.005 local terms energy: -142.413449 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -537.840138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.001684 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.002 local terms energy: -157.348796 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.403 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -538.126309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.126309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879808 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.002 local terms energy: -150.884538 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.031 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -519.717303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170198 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.017 local terms energy: -142.284259 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -492.041769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.041769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532597 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.016 local terms energy: -134.158934 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -589.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159399 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.001 local terms energy: -163.037935 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -586.891744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085519 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.007 local terms energy: -167.982101 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.718 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: 241 Temperature: 1.000000 Total energy: -575.229480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389974 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.125 local terms energy: -156.381966 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -572.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656026 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.824306 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.542 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.681268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298649 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.002 local terms energy: -154.003133 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -554.786400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954554 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.499383 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -543.557264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.977050 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.001 local terms energy: -148.955039 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -537.960459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595716 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.248 local terms energy: -139.078536 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -514.555356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309815 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.022 local terms energy: -135.632182 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -501.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122927 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.008 local terms energy: -134.769800 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -587.159359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478635 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.098 local terms energy: -171.015884 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -583.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877138 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.320 local terms energy: -163.088341 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -51.149 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -574.865440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123944 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.221 local terms energy: -161.501996 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.314 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -562.102979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395301 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -158.215 Base-Backbone interact. energy: 0.510 local terms energy: -148.643902 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.643 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -554.967213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304253 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.043 local terms energy: -154.056858 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -546.265440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639523 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.044 local terms energy: -149.326698 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.661 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -544.149117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.149117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.058190 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.290 local terms energy: -141.233424 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -527.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285873 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.001 local terms energy: -139.289836 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -525.723024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.723024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022351 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.002 local terms energy: -134.988256 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -495.049818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804347 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.017 local terms energy: -126.523388 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.251128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416137 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.042 local terms energy: -168.896768 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -580.701115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896590 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.243081 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.643 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -566.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215776 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.003 local terms energy: -158.634413 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -563.347285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645201 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.576 local terms energy: -150.842439 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -555.625733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862871 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.048 local terms energy: -156.246532 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.666 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -544.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.058951 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.076 local terms energy: -144.176282 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.282 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290721 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.004 local terms energy: -154.714897 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -530.130190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.037446 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.299 local terms energy: -136.894316 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -517.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954333 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.003 local terms energy: -134.260613 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -492.138098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.138098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.446061 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.056 local terms energy: -116.492860 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -586.516985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000313 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.000 local terms energy: -164.723250 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -578.674277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122139 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.280 local terms energy: -161.616477 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -570.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050096 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.001 local terms energy: -156.578021 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -560.384342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.384342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701824 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.043 local terms energy: -147.165053 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -557.073284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447270 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.579 local terms energy: -154.110855 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -551.369465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776026 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.042 local terms energy: -144.870547 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -549.315619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700920 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.280 local terms energy: -151.900775 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -521.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246266 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.004 local terms energy: -141.202627 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -512.238048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690383 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.017 local terms energy: -135.831953 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.410 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -497.904973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457019 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -138.767 Base-Backbone interact. energy: 0.106 local terms energy: -117.419575 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -44.528 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -581.221224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370272 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.869 local terms energy: -158.046623 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.792 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -576.545646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812624 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.004 local terms energy: -160.680410 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.946 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -584.558452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879670 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.002 local terms energy: -172.119884 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.788 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -556.467517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517679 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -155.621 Base-Backbone interact. energy: 1.578 local terms energy: -149.486574 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.790 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.212893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246087 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.042 local terms energy: -147.584731 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -563.785100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155556 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.009 local terms energy: -155.384639 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -552.935982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941822 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.001 local terms energy: -157.849163 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -535.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739527 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -137.001597 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -517.362901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.362901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.330538 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.019 local terms energy: -130.096148 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -527.905715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737738 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.010 local terms energy: -139.332076 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -47.096 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -578.188134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577309 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.975489 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -579.426645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940500 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.240 local terms energy: -156.591896 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -564.631707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063944 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.125 local terms energy: -152.044684 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.836 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -567.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276488 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.003 local terms energy: -152.365482 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.700 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -561.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815216 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.045 local terms energy: -157.815220 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.433 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -538.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529774 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -147.459 Base-Backbone interact. energy: 1.668 local terms energy: -142.051407 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -539.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694984 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.580 local terms energy: -141.715162 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -528.404721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036816 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.003 local terms energy: -139.434982 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -532.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745392 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.002 local terms energy: -131.476905 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -520.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193408 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.001 local terms energy: -132.088079 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -579.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680540 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.016 local terms energy: -157.029434 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.884 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -573.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063324 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.010 local terms energy: -164.124615 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.109 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -585.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705928 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.772133 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.667 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: 247 Temperature: 1.050000 Total energy: -564.345364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585059 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.011 local terms energy: -154.650013 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -566.201654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993651 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.011 local terms energy: -158.571691 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -554.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097781 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.020 local terms energy: -158.899012 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -49.430 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -547.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378948 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.222630 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -526.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167271 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.222 local terms energy: -137.407221 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -533.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822535 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.026 local terms energy: -148.385728 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -517.452795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.814093 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.017 local terms energy: -128.635102 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -584.070816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529493 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.002 local terms energy: -160.867905 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.494 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -570.788182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354828 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.005 local terms energy: -158.370489 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.822 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -568.633523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057326 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.002 local terms energy: -149.013675 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550064 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.125 local terms energy: -165.939579 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -555.979538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392451 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.497825 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -550.288133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265438 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.023 local terms energy: -152.034451 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -543.562317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450293 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.017 local terms energy: -143.752907 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -539.068143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497347 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.001 local terms energy: -144.503328 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.339 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -518.021568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.021568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844086 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.001 local terms energy: -131.626641 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -518.301303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.521547 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.099 local terms energy: -139.761944 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -580.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075381 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.004 local terms energy: -162.273564 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -582.094286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725108 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.393 local terms energy: -168.562751 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -52.436 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -566.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809519 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.185 local terms energy: -151.320493 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.437 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -564.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129677 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -151.381850 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.100 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -568.891323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.211773 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.036 local terms energy: -161.274676 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.659 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -541.899025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672185 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.000 local terms energy: -148.318553 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.687 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -533.714326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353833 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.176 local terms energy: -138.386639 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -527.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.441007 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.003 local terms energy: -132.323755 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -46.272 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -521.666097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.666097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292702 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.000 local terms energy: -138.120182 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.663 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -511.210315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.210315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561563 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.036 local terms energy: -137.498533 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -586.261318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460492 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.025 local terms energy: -166.278472 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -573.935342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.306471 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.002 local terms energy: -159.744891 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.321 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -572.613979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237725 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.010 local terms energy: -156.190771 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -565.480182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099797 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.004 local terms energy: -154.300003 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -567.647056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302058 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.003 local terms energy: -159.324747 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -550.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558639 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.130 local terms energy: -144.964433 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.421 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -549.741851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900886 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.241 local terms energy: -157.019091 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -537.636628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756955 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.016 local terms energy: -129.489278 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -49.574 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690071 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.001 local terms energy: -140.854463 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -507.371007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.892397 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.001 local terms energy: -129.456704 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -589.596271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290501 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.000 local terms energy: -167.956883 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -579.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008092 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.002 local terms energy: -160.483522 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -567.816113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106776 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.196 local terms energy: -156.834895 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -565.354690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720146 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.042 local terms energy: -147.327056 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.763 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -563.342736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170923 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.005 local terms energy: -160.112345 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -555.373432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616416 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.001 local terms energy: -144.022631 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -543.244503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677189 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.022 local terms energy: -142.491449 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -546.785460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916746 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.010 local terms energy: -136.528618 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -530.803988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.803988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983058 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.611 local terms energy: -146.905187 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -527.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795850 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.016 local terms energy: -152.203248 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.051 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -579.706202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799209 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.002 local terms energy: -158.660115 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -578.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437711 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.003 local terms energy: -157.728213 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -576.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006006 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.007 local terms energy: -162.037136 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -552.603041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.603041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923041 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.097 local terms energy: -148.650101 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -558.303494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593124 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.054 local terms energy: -153.440976 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.338 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -548.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691392 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.012 local terms energy: -143.435712 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -546.344871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535229 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.002 local terms energy: -147.486992 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -541.552354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420300 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.162 local terms energy: -153.736991 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -516.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.608903 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.281 local terms energy: -133.767942 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -522.961291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.961291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441648 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.419 local terms energy: -132.896990 where: bonds (distance) C4'-P energy: -4.365 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -597.495493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561684 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.042 local terms energy: -162.292777 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.150 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -577.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783058 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.022 local terms energy: -153.241264 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.394 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -577.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625646 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -157.986590 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -551.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533573 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.104 local terms energy: -150.098013 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.894 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -555.148819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962479 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.128 local terms energy: -156.607876 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -558.382162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882410 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -153.080 Base-Backbone interact. energy: 1.263 local terms energy: -158.337262 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.744 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -559.244598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676446 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -150.601 Base-Backbone interact. energy: 0.602 local terms energy: -153.698640 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -539.941689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.440590 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.005 local terms energy: -137.878102 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -49.821 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -530.750713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.187331 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.004 local terms energy: -139.750284 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -46.706 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -512.904482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.370379 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.250 local terms energy: -127.626519 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -47.427 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -592.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862101 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.002 local terms energy: -166.803950 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -581.975478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359091 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.001 local terms energy: -163.090668 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.429 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -572.001127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281459 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.219 local terms energy: -163.043558 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -577.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558449 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.813 local terms energy: -152.627556 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -557.410244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954578 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.239 local terms energy: -147.961867 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -557.681896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197689 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.575 local terms energy: -150.705519 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -551.575136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173061 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.058 local terms energy: -147.829370 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -542.586862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945096 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.006 local terms energy: -147.564860 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -520.975417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648857 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.027 local terms energy: -137.560697 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.790 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -530.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021847 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.001 local terms energy: -133.940118 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -49.279 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -587.001292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268573 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.042 local terms energy: -167.937005 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -573.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325165 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.736421 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.565 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -580.606545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893159 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.213 local terms energy: -163.101512 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -51.308 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -557.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179542 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.030 local terms energy: -150.492074 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -548.018035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245709 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.043 local terms energy: -149.043359 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -548.997240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307733 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.001 local terms energy: -140.534840 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.720120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982864 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.001 local terms energy: -153.214440 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.479 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -539.662846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219903 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.330 local terms energy: -145.166982 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -544.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649144 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.001 local terms energy: -142.775863 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -507.817055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155585 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.240 local terms energy: -127.861441 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -589.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561528 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.017 local terms energy: -167.653242 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -577.943280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207663 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.033 local terms energy: -163.667165 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.987 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: 256 Temperature: 1.000000 Total energy: -566.107527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250729 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.000 local terms energy: -155.144059 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -560.397927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.397927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755864 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.021 local terms energy: -151.103577 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -550.354065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787886 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.003 local terms energy: -148.955202 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -538.186969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318308 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.004 local terms energy: -145.191628 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -546.100025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339883 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -139.511118 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -517.682190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.682190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335174 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.075 local terms energy: -136.237496 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -47.617 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -517.420050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.963117 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.001 local terms energy: -123.755021 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -523.671026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.098893 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.006 local terms energy: -140.530825 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.127871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349188 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.412 local terms energy: -165.579004 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.523 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -583.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558232 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.316 local terms energy: -168.699517 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.930 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -580.097031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479305 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.283 local terms energy: -168.103508 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -562.722913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025504 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.006 local terms energy: -149.639658 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -564.206787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650494 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.000 local terms energy: -155.942410 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -553.174315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.174315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403870 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.180 local terms energy: -154.459886 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -535.027626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.479055 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -154.868 Base-Backbone interact. energy: 1.051 local terms energy: -152.513757 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -519.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899942 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.055 local terms energy: -142.441209 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -522.111383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421915 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.004 local terms energy: -137.391811 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -532.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.377409 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.003 local terms energy: -141.034697 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -582.899008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073279 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.046 local terms energy: -158.582558 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -576.900222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159429 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.321 local terms energy: -156.999131 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.418486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586133 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.002 local terms energy: -157.763290 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -565.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136416 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.171 local terms energy: -158.425152 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -50.912 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: 258 Temperature: 1.100000 Total energy: -561.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734399 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.005 local terms energy: -158.982694 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.920474 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.124 local terms energy: -145.337845 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -539.222702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434725 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.628 local terms energy: -145.225637 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -537.357919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604469 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.017 local terms energy: -143.245093 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -541.412678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.242376 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.000 local terms energy: -147.115059 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -509.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000840 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.253 local terms energy: -120.489045 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -590.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210910 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.002 local terms energy: -165.268884 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -581.252090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.252090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485067 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.520292 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -569.913208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119493 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.001 local terms energy: -151.498817 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -562.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.470087 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.002 local terms energy: -152.792916 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -564.836386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061854 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.001 local terms energy: -161.267107 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.339 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -555.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696999 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.003 local terms energy: -160.744144 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.020 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -546.428472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.428472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823348 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -154.907 Base-Backbone interact. energy: 0.150 local terms energy: -151.307716 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -529.021186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.021186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.273171 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.004 local terms energy: -143.008187 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -524.893020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978288 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.011 local terms energy: -138.328228 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -512.801414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.273220 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -137.679 Base-Backbone interact. energy: 1.147 local terms energy: -134.434458 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.556 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -586.309056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495942 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.003 local terms energy: -164.785927 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -582.986912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163598 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.163 local terms energy: -168.156722 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.266 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -573.245667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443726 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.002 local terms energy: -166.213546 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.198 (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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -560.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821989 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.004 local terms energy: -148.278664 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -560.517224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756743 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -149.677115 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -555.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386754 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.002 local terms energy: -151.782366 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -534.286852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.286852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.888392 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.030 local terms energy: -142.651080 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -46.626 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -535.192492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631529 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.002 local terms energy: -133.059912 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.646 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -546.967096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304840 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.003 local terms energy: -149.660246 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -525.610752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431260 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -142.288 Base-Backbone interact. energy: 0.105 local terms energy: -149.618162 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -579.626248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932048 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.415 local terms energy: -162.620993 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.060 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -575.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716706 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.054 local terms energy: -160.848126 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -571.992387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545281 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.004 local terms energy: -153.984303 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.791 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -567.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029520 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -159.385239 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -51.123 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -563.421794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765316 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.025 local terms energy: -151.978086 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.015 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -552.001074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611374 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.060 local terms energy: -143.940862 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -44.852 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.393493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754798 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.003 local terms energy: -148.318335 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -549.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968177 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.003 local terms energy: -154.375257 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -528.514419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612270 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.028 local terms energy: -137.708708 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -508.051162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290068 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.005 local terms energy: -152.064020 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -578.802087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164137 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -159.892 Base-Backbone interact. energy: 0.280 local terms energy: -165.655736 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -576.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390167 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.594 local terms energy: -160.942515 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -51.770 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -579.087635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334458 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.002 local terms energy: -161.510595 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -560.563926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955611 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.002 local terms energy: -159.436286 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -47.445 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: 262 Temperature: 1.100000 Total energy: -563.988349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329194 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.005 local terms energy: -157.344464 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -561.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197686 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.004 local terms energy: -155.554398 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -544.776428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.157532 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.006 local terms energy: -160.432083 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -543.301199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873279 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.003 local terms energy: -154.515309 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.458 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -523.208566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537147 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.003 local terms energy: -134.627768 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -521.562077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.562077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185095 (E_RNA) where: Base-Base interactions energy: -385.642 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.015 local terms energy: -136.528632 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -581.208444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268111 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.058 local terms energy: -154.894808 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -580.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029786 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.001 local terms energy: -163.157476 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -572.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732708 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.007 local terms energy: -163.590142 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -566.501709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789096 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.001 local terms energy: -142.593629 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -557.855426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697315 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.000 local terms energy: -150.800582 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -568.538577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669544 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.021 local terms energy: -162.076638 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -546.291487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627557 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.128 local terms energy: -147.877335 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -537.817756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605413 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.004 local terms energy: -130.491931 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -526.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110717 (E_RNA) where: Base-Base interactions energy: -380.245 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.103 local terms energy: -152.641284 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -506.189720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.189720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734334 (E_RNA) where: Base-Base interactions energy: -374.199 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.039 local terms energy: -132.496711 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -584.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598726 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -159.992969 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.452 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -575.908160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069273 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.010 local terms energy: -160.660755 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.603764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765621 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -149.101906 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.464 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -556.993657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317420 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.006 local terms energy: -144.850423 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -568.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935992 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.001 local terms energy: -157.920656 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -547.280955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567134 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.002 local terms energy: -134.277631 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.275 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -562.291640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833831 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.039265 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -521.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.460870 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.015 local terms energy: -138.341031 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -48.532 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -538.720283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590845 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.170 local terms energy: -128.465530 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.335 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -525.375466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138570 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.002 local terms energy: -142.588959 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156619 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.238 local terms energy: -162.767867 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.918 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -578.579026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050295 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.241 local terms energy: -161.447221 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -581.455263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717835 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.002 local terms energy: -154.774893 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -548.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251546 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.056 local terms energy: -146.407492 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -560.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355452 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.293 local terms energy: -153.821060 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -548.630922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394320 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.001 local terms energy: -148.531500 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -545.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880450 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.244 local terms energy: -149.205307 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.689 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -536.146217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673365 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.005 local terms energy: -145.274045 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -529.009498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463760 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.002 local terms energy: -138.202964 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -531.456567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863812 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.002 local terms energy: -149.078932 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -585.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135708 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.003 local terms energy: -165.714708 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -50.894 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -581.644481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758835 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.197 local terms energy: -163.760290 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -554.360127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775332 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.043 local terms energy: -152.636344 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.325 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -574.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377346 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.003 local terms energy: -161.670594 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -554.386527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590680 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.001 local terms energy: -149.986289 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.963 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -557.637025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306506 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.001 local terms energy: -147.846675 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -549.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392317 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.002 local terms energy: -141.349961 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -533.455557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906837 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.026 local terms energy: -138.084178 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.860 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -538.405329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725997 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.004 local terms energy: -153.696278 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -519.474508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381848 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.414 local terms energy: -141.296269 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -586.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895494 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.281 local terms energy: -165.269828 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -564.526576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.526576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652003 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.047 local terms energy: -147.227360 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -575.755540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830559 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.042 local terms energy: -158.734423 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -565.878431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175600 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.001 local terms energy: -153.501433 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -557.705554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.705554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935717 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.041 local terms energy: -151.573557 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -550.856413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232459 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.204 local terms energy: -158.352587 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -552.870198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119209 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.576 local terms energy: -149.697930 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -533.540872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120633 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.014 local terms energy: -139.894711 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -514.001852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.358018 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.022 local terms energy: -138.940253 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -525.279243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.279243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415465 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.014 local terms energy: -138.874222 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -587.297713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650939 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.006 local terms energy: -169.568019 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -577.473777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591511 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.091 local terms energy: -155.905312 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.636 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -571.799822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141320 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.003 local terms energy: -155.842491 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -563.942834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149419 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.587 local terms energy: -163.333773 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.841 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -562.649018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485574 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.017 local terms energy: -154.873118 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -551.357680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429963 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.004 local terms energy: -146.707690 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -533.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128578 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.002 local terms energy: -135.544495 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -525.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.416029 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.034 local terms energy: -127.815407 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -520.220714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044680 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.661 local terms energy: -139.295229 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -512.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084065 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.588 local terms energy: -138.620594 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.814005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874112 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.009 local terms energy: -168.304943 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.403 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: 269 Temperature: 0.950000 Total energy: -583.273296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592776 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.042 local terms energy: -159.141149 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.137 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -570.033877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139152 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.002 local terms energy: -155.408389 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -574.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217221 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.009 local terms energy: -161.289193 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -553.868106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144854 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.224 local terms energy: -146.270664 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.910 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: 269 Temperature: 1.150000 Total energy: -560.212574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471204 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.005 local terms energy: -148.010880 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -543.833700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976753 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.002 local terms energy: -136.574632 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -547.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972799 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.034 local terms energy: -147.732605 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -524.296324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.642628 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.003 local terms energy: -141.499389 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.498 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -501.775370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729754 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.109 local terms energy: -130.969598 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -584.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875266 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.003 local terms energy: -162.635572 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.032 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.957912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044222 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.042 local terms energy: -164.421176 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -570.467081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642716 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.001 local terms energy: -154.580174 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.922 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -559.559422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397807 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.282 local terms energy: -159.635197 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.521 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: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -560.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988408 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.004 local terms energy: -161.101822 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -558.907767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101743 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.003 local terms energy: -148.538738 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -544.162562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609378 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.012 local terms energy: -152.777244 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.523 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -532.946508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439004 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.002 local terms energy: -139.171621 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -528.081171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636954 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.044 local terms energy: -137.566335 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -513.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451436 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.421 local terms energy: -145.622384 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -587.469568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729976 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.037 local terms energy: -170.332488 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -574.080552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372368 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.122 local terms energy: -165.555112 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -576.497340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599164 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.123 local terms energy: -152.567069 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -565.283814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462681 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.655846 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.096 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -565.669002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859700 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.001 local terms energy: -155.772490 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -549.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272555 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.283 local terms energy: -144.226575 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -558.566909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649720 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.211 local terms energy: -156.345052 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -529.599776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.418756 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.001 local terms energy: -132.780455 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -527.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.851103 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.001 local terms energy: -137.632835 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -525.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217125 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.311 local terms energy: -137.336746 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.360205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704968 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.018 local terms energy: -171.565017 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.715972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860920 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.003 local terms energy: -172.095944 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.863 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -579.474545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732597 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.003 local terms energy: -164.137391 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -557.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031245 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.011 local terms energy: -153.814481 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -547.819895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.819895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160224 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.242 local terms energy: -151.257256 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -49.552 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -539.742104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420403 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.014 local terms energy: -136.744777 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -547.944873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.475609 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.289 local terms energy: -143.548156 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -530.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.242403 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.007 local terms energy: -139.757005 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -529.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902493 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.167 local terms energy: -135.199985 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -49.315 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -526.275374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060211 (E_RNA) where: Base-Base interactions energy: -385.435 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.043 local terms energy: -141.581788 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -583.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.830391 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.631 local terms energy: -165.273572 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -51.686 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -571.169039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803834 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.059 local terms energy: -153.026100 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -580.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660592 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.002 local terms energy: -162.264361 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -569.986851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081944 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.001 local terms energy: -158.151437 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -556.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095996 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -150.235380 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.381 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -560.586254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315735 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.239 local terms energy: -147.153008 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -50.111 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -542.683556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.293872 (E_RNA) where: Base-Base interactions energy: -390.698 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.025 local terms energy: -152.570868 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651761 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.006 local terms energy: -130.562743 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -522.413806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.963123 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.212 local terms energy: -135.040206 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -527.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518600 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.007 local terms energy: -137.531750 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -580.046491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613042 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.173 local terms energy: -153.408258 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.782 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -577.111436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857182 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.845257 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -575.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601267 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.004 local terms energy: -162.034993 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -559.082757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490005 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.003 local terms energy: -143.112667 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -569.129829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314629 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.002 local terms energy: -156.703490 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.848 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -567.615284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089424 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.311 local terms energy: -151.481598 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -528.266612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420648 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.005 local terms energy: -135.677859 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -536.817319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.817319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.097600 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.159 local terms energy: -142.232411 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -49.142 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -531.324263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.324263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755511 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.171 local terms energy: -147.171258 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -507.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370006 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.635 local terms energy: -141.133309 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -593.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336865 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -167.383932 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -579.375981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487554 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.043 local terms energy: -159.769476 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -577.588269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175970 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.003 local terms energy: -162.502355 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -563.349832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751757 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.001 local terms energy: -149.387000 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.599 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -558.332682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931361 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.001 local terms energy: -148.499691 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.287 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -542.393865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346095 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.005 local terms energy: -142.490687 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -549.406675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730984 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.005 local terms energy: -146.257431 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -545.516207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850206 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.287 local terms energy: -147.948841 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -534.707482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027965 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.325 local terms energy: -128.109396 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -522.635004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.635004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386178 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.125 local terms energy: -144.541275 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -584.693995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107928 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.000 local terms energy: -166.359368 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -588.673193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887018 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.003 local terms energy: -166.520945 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.640 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -570.128581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289888 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.157 local terms energy: -159.322401 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.716 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -567.887042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159078 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.077 local terms energy: -157.861324 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.188 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: 276 Temperature: 1.100000 Total energy: -560.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601678 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.005 local terms energy: -154.629567 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -553.877425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409124 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.014 local terms energy: -148.199721 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -548.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401219 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.371948 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -532.228561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352678 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.100 local terms energy: -137.096745 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -525.568808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836935 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.001 local terms energy: -135.912237 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -528.194212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822061 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.007 local terms energy: -144.857653 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.290 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -594.176301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.176301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547903 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -168.221891 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -585.311335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897272 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.176 local terms energy: -168.301100 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.457 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -570.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299962 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.028 local terms energy: -157.960883 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -565.789213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180545 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.001 local terms energy: -156.649273 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -552.326912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.688344 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.007 local terms energy: -148.062556 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -543.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595206 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -158.788 Base-Backbone interact. energy: 5.846 local terms energy: -139.353319 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -546.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096099 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -149.727 Base-Backbone interact. energy: 0.758 local terms energy: -141.941167 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -48.815 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -538.390267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622497 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.001 local terms energy: -140.405832 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -539.454595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122906 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.006 local terms energy: -148.875717 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -524.595269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627702 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.010 local terms energy: -135.857876 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -586.578089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818441 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.003 local terms energy: -160.822796 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -581.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413625 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.167 local terms energy: -164.286274 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -570.947062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410037 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.000 local terms energy: -156.475356 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.206 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: 278 Temperature: 1.050000 Total energy: -567.055786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430384 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.020 local terms energy: -160.645975 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -551.815636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166161 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.034 local terms energy: -141.921321 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -555.217314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322151 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -160.354 Base-Backbone interact. energy: 1.982 local terms energy: -148.322195 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -541.457329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896138 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.168 local terms energy: -142.209875 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -540.746951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992986 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.126 local terms energy: -150.592997 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -529.217010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.217010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011752 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.022 local terms energy: -138.479072 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -522.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909931 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.034 local terms energy: -146.369275 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -583.172825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983150 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.156 local terms energy: -159.360313 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -575.522076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685439 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.002 local terms energy: -158.473406 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.091 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: 279 Temperature: 1.000000 Total energy: -575.553290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034916 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.003 local terms energy: -167.345160 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -51.429 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -563.696608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005197 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.010 local terms energy: -152.264997 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.934 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -552.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090711 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.014 local terms energy: -159.061028 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -552.283463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.283463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166122 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.001 local terms energy: -151.230989 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -551.347099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882176 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.042 local terms energy: -153.244266 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -541.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591826 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -137.557479 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -532.218624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372827 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.013 local terms energy: -127.158314 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -46.654 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -521.312377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.312377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792278 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.157 local terms energy: -141.175360 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773171 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.161 local terms energy: -168.405989 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -578.023973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734562 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.629266 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.267 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -565.351793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438796 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.020 local terms energy: -156.344377 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -563.288170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489440 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.002 local terms energy: -157.744559 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.428 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -560.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412257 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -161.685 Base-Backbone interact. energy: 0.229 local terms energy: -149.835039 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.104 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: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -527.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.316436 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.047 local terms energy: -132.821747 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.098 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -531.836023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123566 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.008 local terms energy: -151.966965 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.030 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -523.692882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900200 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.134 local terms energy: -132.725480 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -548.091583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230221 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.029 local terms energy: -145.057681 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -515.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.498508 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.003 local terms energy: -131.166277 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -586.113618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237909 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.459 local terms energy: -172.096027 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -567.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341610 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.026 local terms energy: -161.419113 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.145 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -570.290844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950216 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.026 local terms energy: -159.286306 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -560.836234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046448 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.004 local terms energy: -158.348542 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.330 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: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.346853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055955 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.576 local terms energy: -161.943869 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -546.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939407 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.015 local terms energy: -154.474336 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -518.466569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701764 (E_RNA) where: Base-Base interactions energy: -382.610 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.031 local terms energy: -136.367318 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -544.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283640 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.011 local terms energy: -140.643910 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -48.708 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -531.047312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342936 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.019 local terms energy: -144.383553 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.945 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -503.657075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.247201 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.496 local terms energy: -127.897001 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -587.555681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660996 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -164.911 Base-Backbone interact. energy: 0.223 local terms energy: -161.982597 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.418 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -581.528833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912032 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.127 local terms energy: -165.710232 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.063 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -578.228683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363711 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.002 local terms energy: -163.193412 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -577.649827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786689 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -157.434 Base-Backbone interact. energy: 0.204 local terms energy: -165.776235 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -556.022317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379486 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.003 local terms energy: -149.677310 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -552.701831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282048 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.006 local terms energy: -149.540567 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -540.040845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.040845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307011 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.002 local terms energy: -140.286405 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769269 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.294 local terms energy: -143.560311 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -516.357321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.802536 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.002 local terms energy: -126.766824 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -527.452073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059380 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.003 local terms energy: -142.800081 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -582.649205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744608 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.554 local terms energy: -171.649937 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -578.979433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038298 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.239 local terms energy: -163.600592 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -577.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676886 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.003 local terms energy: -163.010555 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -563.574487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954466 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.123 local terms energy: -150.791902 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.380 (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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659157 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -158.045 Base-Backbone interact. energy: 0.215 local terms energy: -159.318274 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -551.165540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729285 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.130 local terms energy: -141.734840 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.572356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172812 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -152.756489 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -523.782960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455785 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.407 local terms energy: -140.644263 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -47.912 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -520.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.182871 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.001 local terms energy: -140.300089 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -522.975295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.975295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329276 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.180 local terms energy: -136.691613 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -579.512898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554098 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.003 local terms energy: -157.646955 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -572.551351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753023 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.244 local terms energy: -166.882747 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -575.127370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311333 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.000 local terms energy: -153.969587 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -558.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694688 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.053 local terms energy: -150.343208 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -551.187437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725910 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.016 local terms energy: -150.878638 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.538 (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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.052565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661533 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.001 local terms energy: -146.534343 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.317 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -530.924513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785811 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.002 local terms energy: -142.182291 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.598 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -533.576904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071110 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.213 local terms energy: -149.893971 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -527.006737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685574 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.000 local terms energy: -154.523764 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.521 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -517.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549656 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.005 local terms energy: -130.458733 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -587.531795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694441 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.006 local terms energy: -170.786187 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.991 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -572.892601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076231 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.006 local terms energy: -158.608132 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -577.618614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099894 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -161.501348 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.410 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -567.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268092 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.009 local terms energy: -159.893922 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.460 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -560.991014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663704 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.049 local terms energy: -159.511355 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -548.123771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941664 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.172 local terms energy: -155.317906 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -529.759731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.759731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.151425 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.006 local terms energy: -143.073532 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -547.482417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.482417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929788 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.002 local terms energy: -147.161712 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.657 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -545.157170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653813 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.002 local terms energy: -141.040675 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -517.656829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984446 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.005 local terms energy: -144.054693 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.328 (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: 286 Temperature: 0.900000 Total energy: -576.960688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274585 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.011 local terms energy: -168.292679 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -579.885874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727009 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.002 local terms energy: -163.793603 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -571.475248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748206 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -155.781 Base-Backbone interact. energy: 0.180 local terms energy: -159.764152 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -568.441102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748215 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.081 local terms energy: -163.957131 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -558.938759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480546 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.005 local terms energy: -154.209690 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -551.321414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635043 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.591 local terms energy: -146.979073 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.314 (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: 286 Temperature: 1.200000 Total energy: -551.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106064 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.005 local terms energy: -150.615870 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -531.240807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351702 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.001 local terms energy: -136.623451 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -524.502804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098416 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.002 local terms energy: -147.685133 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.075 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -517.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804451 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.010 local terms energy: -134.418672 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -586.773661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036282 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.003 local terms energy: -167.494590 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -585.565222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014832 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -162.956039 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -52.695 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -575.664598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097631 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.046570 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -569.604010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818804 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.007 local terms energy: -160.450320 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.018 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -566.534312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212309 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -157.114 Base-Backbone interact. energy: 0.762 local terms energy: -156.506880 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -537.261904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043912 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.162 local terms energy: -140.420578 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -536.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842012 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.005 local terms energy: -137.619356 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -531.663130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116826 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.003 local terms energy: -150.939442 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.123 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -511.347312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.264552 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.242 local terms energy: -133.158004 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -507.764863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687678 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.044 local terms energy: -128.010228 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.923 (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: 288 Temperature: 0.900000 Total energy: -586.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200069 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.046 local terms energy: -160.078392 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.094 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -582.214399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647126 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.206 local terms energy: -161.142537 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -52.882 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -576.627843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780892 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.206 local terms energy: -160.827561 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -558.880233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341639 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.341656 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -546.589559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848545 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.003 local terms energy: -147.935946 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -563.919524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334859 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -153.141189 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -557.475839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147619 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.001 local terms energy: -146.351850 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -546.445685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799029 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.004 local terms energy: -149.698023 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -526.255590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.255590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.497271 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.083 local terms energy: -142.036759 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -498.970871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952373 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.029 local terms energy: -126.292665 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.391278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492504 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.003 local terms energy: -168.309749 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -585.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639170 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.031 local terms energy: -165.948936 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -567.834683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112370 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.011 local terms energy: -161.120894 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.893 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -573.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953163 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.490 local terms energy: -165.673771 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -553.183574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339364 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.002 local terms energy: -145.260224 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -559.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297254 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.000 local terms energy: -148.466948 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.193 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -545.549814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907946 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.004 local terms energy: -138.523644 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -526.145805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.145805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.507145 (E_RNA) where: Base-Base interactions energy: -383.798 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.003 local terms energy: -142.705701 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.455 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -534.145894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.145894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423377 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.003 local terms energy: -143.270146 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -508.715094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354767 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.002 local terms energy: -143.749888 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -583.211710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672905 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.004 local terms energy: -165.830162 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.383 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.597352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256459 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.002 local terms energy: -167.556373 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -568.224742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508544 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.000 local terms energy: -152.442406 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -45.769 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -567.204410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671708 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.043 local terms energy: -156.415170 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -566.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794406 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.290 local terms energy: -157.942750 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -559.223261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.223261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.619024 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.122 local terms energy: -154.276458 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.325 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -534.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954133 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.009 local terms energy: -142.071681 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -47.172 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -546.316464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749950 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.122 local terms energy: -150.080878 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -51.152 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -529.538838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717346 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.290 local terms energy: -147.173163 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -508.277643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.277643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668811 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.003 local terms energy: -117.347897 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955851 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.002 local terms energy: -168.210653 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -586.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118461 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.083 local terms energy: -161.738672 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -577.734328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864406 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.048387 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.678535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910917 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.000 local terms energy: -155.729698 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.120 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -553.518094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184304 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.101 local terms energy: -152.979104 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.245 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -556.033257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488577 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.305 local terms energy: -160.517213 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -533.348974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.131026 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.296 local terms energy: -149.571734 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.540 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -544.138082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801133 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.045 local terms energy: -143.657991 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -527.672816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.672816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143487 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.348 local terms energy: -140.447748 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -516.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163878 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.005 local terms energy: -138.514392 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.526 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -593.588568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.588568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848859 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.003 local terms energy: -162.876170 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -591.622480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740919 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.296 local terms energy: -167.211362 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -49.415 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -573.251746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820046 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.263017 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -566.502046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841713 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -151.509267 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.340 (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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -556.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898377 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.302 local terms energy: -156.364896 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -548.919659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291294 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.589 local terms energy: -152.282546 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.295 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: 292 Temperature: 1.200000 Total energy: -558.694565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972896 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.181 local terms energy: -155.242412 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.433 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -545.811130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258872 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.005 local terms energy: -143.854260 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -530.639788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402098 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.003 local terms energy: -143.084124 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.783 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -526.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.932690 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.141 local terms energy: -130.938890 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -588.326221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475586 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.000 local terms energy: -167.933754 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.100 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.184367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381696 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -171.458994 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.584 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -574.169248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578963 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.291 local terms energy: -160.657411 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.171 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -562.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591145 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.001 local terms energy: -156.325850 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -556.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719856 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.086 local terms energy: -149.632138 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -562.365766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477912 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.015 local terms energy: -159.011636 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -551.138710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.138710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741074 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.006 local terms energy: -153.184344 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.087 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -539.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.453463 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.001 local terms energy: -138.309264 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -541.945042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764158 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.001 local terms energy: -141.979732 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -51.134 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -527.938889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.301541 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.006 local terms energy: -140.672447 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -592.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315854 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.497719 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -585.750962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600783 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.000 local terms energy: -169.790168 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.186 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -574.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698831 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -160.762 Base-Backbone interact. energy: 1.147 local terms energy: -162.467031 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.044 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -573.437661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095552 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.002 local terms energy: -151.604281 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -559.963295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266588 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.002 local terms energy: -159.617380 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -544.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147020 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.520 local terms energy: -153.632419 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -553.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063086 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.699 local terms energy: -155.132391 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -46.633 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -543.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740138 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.002 local terms energy: -135.575626 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.093 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -539.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501600 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.482911 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -530.348573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659107 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.173 local terms energy: -137.691840 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -588.697239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843209 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.003 local terms energy: -169.649053 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -586.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483663 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.238 local terms energy: -166.869916 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -579.151148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388621 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.003 local terms energy: -158.045506 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -571.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831629 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.056 local terms energy: -163.423593 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -552.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930837 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.047 local terms energy: -156.215518 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -550.269930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886254 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.001 local terms energy: -149.446517 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -530.173402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.173402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116542 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.291 local terms energy: -152.015130 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -530.838568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174956 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.005 local terms energy: -133.616183 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -539.390974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372423 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.003 local terms energy: -149.008739 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -511.990996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.990996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821755 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.002 local terms energy: -124.656312 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -580.241254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753912 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.293 local terms energy: -164.985781 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -580.028038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190936 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.566589 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.060 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -578.503710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.627957 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.000 local terms energy: -154.814836 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -564.455554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889387 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.018 local terms energy: -154.161054 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.580 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -565.542882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639025 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -143.069994 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -541.173830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423390 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.005 local terms energy: -143.202145 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.435 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -547.517045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005141 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.251 local terms energy: -143.298989 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -544.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.989731 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.002 local terms energy: -149.152745 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -518.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615830 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.266 local terms energy: -137.157644 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -536.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481857 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.124 local terms energy: -141.139126 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -589.317317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758711 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.000 local terms energy: -169.138562 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -580.459105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727877 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.282 local terms energy: -166.270297 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -579.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568325 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.125 local terms energy: -161.675103 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.052 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -566.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331853 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.010 local terms energy: -159.272110 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -47.942 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -560.593546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992463 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.156 local terms energy: -150.896569 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.639 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -545.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794667 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.002 local terms energy: -152.933066 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -549.535636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.535636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931623 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.321 local terms energy: -143.312183 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -536.516990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389893 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.001 local terms energy: -142.796810 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.586 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -536.329372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.329372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515267 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.000 local terms energy: -161.987906 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -538.868725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927818 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.221 local terms energy: -137.281728 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.582 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -593.023717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751128 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -172.130768 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -52.796 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -583.190676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478602 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.001 local terms energy: -171.010263 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.765 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -577.148349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353332 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.642 local terms energy: -155.751463 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.064 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -569.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065876 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.007 local terms energy: -155.524092 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -558.537228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077087 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.002 local terms energy: -147.309482 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.863 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: 298 Temperature: 1.150000 Total energy: -547.545218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071379 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.176 local terms energy: -153.275027 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -45.616 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -539.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697524 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.280 local terms energy: -138.483113 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -536.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530494 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -148.654 Base-Backbone interact. energy: 0.085 local terms energy: -137.680758 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -535.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861521 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.001 local terms energy: -122.680802 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.855 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -519.417124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939217 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -152.089 Base-Backbone interact. energy: 2.012 local terms energy: -138.906909 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -584.013740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339292 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.003 local terms energy: -160.397141 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.507 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: 299 Temperature: 0.950000 Total energy: -589.290633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561539 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.000 local terms energy: -161.881418 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.635 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -573.527421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089709 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.001 local terms energy: -154.745005 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -572.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016951 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.003 local terms energy: -157.635863 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -559.038658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286883 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.281 local terms energy: -155.082796 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -552.691163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010467 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.002 local terms energy: -145.647235 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.138 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -555.315386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630796 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.002 local terms energy: -163.465523 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -533.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373549 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.413 local terms energy: -137.970738 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -517.431715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.431715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.997605 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.299 local terms energy: -139.544556 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -518.399601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.399601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680839 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.008 local terms energy: -134.839789 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -45.962 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -586.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528055 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.000 local terms energy: -169.198208 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -570.212923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363865 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.015 local terms energy: -152.259086 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.060 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: 300 Temperature: 1.000000 Total energy: -572.547684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057493 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -160.760399 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -565.286831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578415 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.002 local terms energy: -157.469764 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.834 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -570.618455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171112 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.006 local terms energy: -165.335513 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -558.067108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142520 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.001 local terms energy: -156.627577 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.221 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -546.145571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700796 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.051 local terms energy: -139.335915 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -546.790074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289324 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.042 local terms energy: -138.173226 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.824 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -531.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355154 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.002 local terms energy: -147.436705 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -513.263558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.263558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501964 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.014 local terms energy: -131.560001 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -45.919 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -588.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478581 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.042 local terms energy: -167.164642 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -584.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521902 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.000 local terms energy: -166.033136 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.542 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.297232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.550728 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.005 local terms energy: -153.552915 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.337 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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -569.893445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313574 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.042 local terms energy: -152.278482 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -563.588454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708725 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.042 local terms energy: -155.283915 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -550.061974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.061974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347862 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.010 local terms energy: -145.290045 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.455 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -551.134074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781832 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.005 local terms energy: -152.949286 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -545.134898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359009 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.073 local terms energy: -140.225427 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -519.009184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.009184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033177 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.415 local terms energy: -147.813269 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -508.298915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916801 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.736 local terms energy: -124.273557 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -589.948702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079415 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.003 local terms energy: -171.895948 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -585.438481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584363 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.005 local terms energy: -164.160439 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -565.779452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033548 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.007 local terms energy: -147.340713 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.863 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -562.274503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.045328 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.158 local terms energy: -150.274549 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -564.571843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.780943 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.000 local terms energy: -166.748829 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -551.534550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664700 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.007 local terms energy: -147.952042 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.305 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -552.546303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921819 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.450 local terms energy: -156.675348 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -541.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469596 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.290 local terms energy: -148.161912 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.506 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -525.322873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.322873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993124 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.010 local terms energy: -143.554152 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -513.828083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.377607 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.138 local terms energy: -123.409022 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -47.893 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -590.943167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208662 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.002 local terms energy: -168.891942 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -576.006361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427188 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.004 local terms energy: -160.954536 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -572.731088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014750 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.204370 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.874 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549799 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.627 local terms energy: -158.390388 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.259221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808271 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -146.323218 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -559.922228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186045 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.000 local terms energy: -155.825065 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.927 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -544.260938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556213 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.423 local terms energy: -158.006140 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -547.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671266 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -140.327607 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -523.812316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150650 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.010 local terms energy: -133.776255 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -520.811956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887257 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.066 local terms energy: -138.908149 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -580.603365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743051 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.004 local terms energy: -160.890769 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -585.860460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972874 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.006 local terms energy: -164.795264 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -573.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776159 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.001 local terms energy: -163.577562 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -565.708112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769480 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.198 local terms energy: -151.208100 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -564.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786276 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.001 local terms energy: -164.052352 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -557.152774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463503 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -149.447892 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -533.095581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943654 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.032 local terms energy: -141.278859 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -534.806465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335196 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.010 local terms energy: -134.681173 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -47.542 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -531.026044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413037 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.080 local terms energy: -145.807651 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -515.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183148 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.081 local terms energy: -125.367025 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -580.963999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284484 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.740967 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.889 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -580.337457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383718 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.000 local terms energy: -157.414659 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -565.262312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650151 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.003 local terms energy: -152.641361 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -566.966476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133382 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.003 local terms energy: -154.712419 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -554.747768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689742 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.004 local terms energy: -141.304306 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.818 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -538.172491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819014 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.033 local terms energy: -149.816509 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -541.521879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.521879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216521 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.128 local terms energy: -150.762361 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.948609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567220 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.007 local terms energy: -139.013022 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.900 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -543.405071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.405071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862266 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.245 local terms energy: -142.856382 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -510.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791690 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.001 local terms energy: -122.386173 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -587.874332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379022 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.412172 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -572.374511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675733 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.042 local terms energy: -164.708228 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.959 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -569.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477298 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.009 local terms energy: -154.195659 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.291 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: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -560.080613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521061 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.002 local terms energy: -148.322229 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -556.399600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754990 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.005 local terms energy: -151.227502 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -546.518968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.108003 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.005 local terms energy: -145.446719 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -544.874038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253732 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.576 local terms energy: -141.986150 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -538.946972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215477 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.642 local terms energy: -144.300925 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -531.312650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.500776 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.000 local terms energy: -126.650765 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -49.649 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -519.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304237 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.246 local terms energy: -130.354510 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -589.396611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682763 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.123 local terms energy: -161.881282 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -577.799993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908272 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.000 local terms energy: -164.039252 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -566.984436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251371 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.077 local terms energy: -146.314499 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -552.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080198 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.004 local terms energy: -153.319397 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -564.622774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991562 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.239 local terms energy: -156.641249 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -555.778221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.778221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348685 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.001 local terms energy: -150.360789 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -540.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799429 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.463 local terms energy: -147.050338 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.524 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -544.581741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882526 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -146.479 Base-Backbone interact. energy: 0.921 local terms energy: -156.556859 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -527.855459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.855459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252001 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.133 local terms energy: -128.824369 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -516.177080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553744 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.047 local terms energy: -129.453375 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -47.899 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -590.360636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623843 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.002 local terms energy: -165.886736 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -581.821681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128986 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.566834 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.307 (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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -569.436231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634317 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.018 local terms energy: -152.711701 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -564.086938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803614 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.022 local terms energy: -155.802720 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -566.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302895 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.000 local terms energy: -161.293514 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.303 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.392664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875756 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.001 local terms energy: -150.731350 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -542.464792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282217 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.166 local terms energy: -144.325924 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -542.174153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247715 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.161 local terms energy: -150.272893 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -526.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810676 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.001 local terms energy: -130.462642 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -507.135265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953150 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.239 local terms energy: -129.434952 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -594.799890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849270 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.002 local terms energy: -166.302330 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.891 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -579.886093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200385 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.159 local terms energy: -162.198570 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.700 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -578.611357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651822 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.000 local terms energy: -161.244751 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -560.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656767 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.122 local terms energy: -151.750086 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -563.599093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.599093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963597 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -150.144583 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -558.264187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574277 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.000 local terms energy: -147.681292 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -545.575158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931597 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.005 local terms energy: -146.215351 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.663 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -538.525414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221705 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.004 local terms energy: -140.618876 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.639 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -517.531862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173927 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.046 local terms energy: -136.643157 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -487.077507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954967 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -137.441 Base-Backbone interact. energy: 1.324 local terms energy: -130.369081 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -581.280842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563383 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.213 local terms energy: -150.284162 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -577.563243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695507 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.331 local terms energy: -164.264572 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.212 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -574.060988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224858 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.606 local terms energy: -161.057613 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -572.822795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968969 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.042 local terms energy: -157.293340 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -554.587474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833429 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.044 local terms energy: -146.424469 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -552.582725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029369 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.165 local terms energy: -152.336768 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -549.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097696 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.122 local terms energy: -146.793357 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -532.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728772 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.002 local terms energy: -142.096878 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -517.830441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928945 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.005 local terms energy: -131.820382 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -511.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865438 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.239 local terms energy: -130.970662 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -586.718932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877717 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.280 local terms energy: -157.272053 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.246 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: 311 Temperature: 0.950000 Total energy: -569.515812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919960 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.001 local terms energy: -153.415466 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -565.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709163 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.009 local terms energy: -153.620575 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -573.730758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921249 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.362 local terms energy: -160.475397 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -565.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908313 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.973156 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.518 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -547.952855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196400 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.321 local terms energy: -142.112363 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -47.778 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -546.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940840 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.165 local terms energy: -150.603454 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 1.066 (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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -533.662511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860777 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.437 local terms energy: -133.810154 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -524.909714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668532 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.028 local terms energy: -135.250916 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -46.131 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -545.722972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259074 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.174 local terms energy: -156.560136 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -584.566395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693202 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.008 local terms energy: -165.550519 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.086 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -577.130059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561481 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.003 local terms energy: -162.998465 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -576.525520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627778 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.016 local terms energy: -160.000183 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -562.364409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518952 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.000 local terms energy: -149.625642 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.990 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -555.436315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937075 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.012 local terms energy: -150.024801 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -565.471166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653313 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.003 local terms energy: -150.605938 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -543.147955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547757 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.068 local terms energy: -146.626388 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -539.537815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.537815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218465 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.041 local terms energy: -145.201596 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -46.780 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -526.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454762 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.405 local terms energy: -136.789913 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -513.080066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549694 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.003 local terms energy: -137.200440 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -596.945765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636208 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.042 local terms energy: -174.405628 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -576.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656051 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.001 local terms energy: -163.448436 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -571.327410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569340 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.005 local terms energy: -157.045752 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.125 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -559.591363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191482 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.003 local terms energy: -153.806900 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -562.010852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729732 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.004 local terms energy: -151.991966 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.847 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -556.812920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236289 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.002 local terms energy: -150.963970 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -523.232461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619699 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.081 local terms energy: -131.164726 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -44.737 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -533.905813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297617 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.215 local terms energy: -150.273088 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -535.814756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.814756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713674 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -148.613 Base-Backbone interact. energy: 0.563 local terms energy: -147.715151 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -517.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.580897 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.001 local terms energy: -127.549711 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -47.108 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292769 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.004 local terms energy: -168.693690 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.430 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -578.586501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746214 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.000 local terms energy: -156.640441 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -570.833951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214817 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.004 local terms energy: -162.325823 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.955 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -549.494020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.494020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719001 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.070 local terms energy: -158.769932 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -556.595879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.595879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863811 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -149.757302 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.076 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: 314 Temperature: 1.150000 Total energy: -553.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165095 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.789 local terms energy: -154.412949 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -553.130978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540744 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.004 local terms energy: -159.547461 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -529.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991178 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -146.957 Base-Backbone interact. energy: 1.134 local terms energy: -129.504034 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -515.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331682 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.009 local terms energy: -137.172880 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -525.046268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720992 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.002 local terms energy: -126.824642 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.636 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -589.057524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319672 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.007 local terms energy: -158.513899 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.261 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.415078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748574 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -165.714997 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -576.490334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280037 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.000 local terms energy: -170.360946 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -561.072022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631884 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.000 local terms energy: -155.800549 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -540.050357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490723 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.741 local terms energy: -143.391762 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492497 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.001 local terms energy: -151.138494 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -550.635305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898088 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.001 local terms energy: -146.657891 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.363 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -533.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238931 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.281 local terms energy: -134.751045 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -497.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861195 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.136 local terms energy: -129.461842 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -44.713 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -520.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245600 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.001 local terms energy: -143.969390 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -592.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191333 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.004 local terms energy: -164.334000 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.277050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846156 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.003 local terms energy: -160.397271 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -572.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592494 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.006 local terms energy: -150.004370 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.987 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -565.786211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915702 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.656495 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.278 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -541.065443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.065443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221923 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -148.775 Base-Backbone interact. energy: -1.081 local terms energy: -137.608772 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -559.045914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705570 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.004 local terms energy: -154.902039 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.362 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -538.707809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.589390 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.017 local terms energy: -139.832162 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -49.141 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -533.514904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.936985 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.007 local terms energy: -142.571522 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -522.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536352 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.006 local terms energy: -153.696693 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.312963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.136969 (E_RNA) where: Base-Base interactions energy: -352.354 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.218 local terms energy: -136.564808 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -43.889 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -592.468008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669646 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.003 local terms energy: -172.647442 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -576.315691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642173 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.005 local terms energy: -160.065687 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.772731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117419 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.629383 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -551.032567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075413 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.321 local terms energy: -154.293561 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -549.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171070 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.007 local terms energy: -154.024730 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -546.242476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.242476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910626 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.018 local terms energy: -139.613065 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -542.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.997438 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -142.208547 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.312 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -551.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.413421 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.003 local terms energy: -150.238426 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -536.028465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253387 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.005 local terms energy: -131.202088 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -502.388057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.388057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.356402 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.001 local terms energy: -143.852083 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -593.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234956 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.375289 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -575.585786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655680 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.000 local terms energy: -158.320641 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -574.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780551 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.046711 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -575.256508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605790 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.002 local terms energy: -165.511765 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -558.679970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096501 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.001 local terms energy: -148.800457 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -550.118049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347186 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.008 local terms energy: -145.667330 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.097697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679996 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.001 local terms energy: -155.498826 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -52.065 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -514.889823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077299 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.002 local terms energy: -129.037043 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -46.512 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -509.748202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.748202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.511499 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.041 local terms energy: -137.149048 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -528.117660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292987 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.050 local terms energy: -143.948119 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -578.229096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390349 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.000 local terms energy: -162.367243 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.633137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872426 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.002 local terms energy: -158.654545 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -575.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295049 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.122 local terms energy: -164.221435 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -553.672355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.672355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007408 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -155.939 Base-Backbone interact. energy: 1.133 local terms energy: -141.589433 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -562.611480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814422 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.632 local terms energy: -149.553054 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -544.023952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308288 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.002 local terms energy: -142.775466 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.123 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -538.884168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019475 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.618 local terms energy: -145.234347 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -550.754895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189666 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.521316 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -534.594935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.731790 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.239 local terms energy: -139.600330 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -510.931849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994069 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.003 local terms energy: -131.492546 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -583.284157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401727 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.631 local terms energy: -163.763318 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -577.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557730 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.946539 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -563.748620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087067 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.004 local terms energy: -148.806679 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -51.597 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -580.717485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004346 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.003 local terms energy: -168.359837 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -555.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123378 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.002 local terms energy: -140.450317 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -538.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622778 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.002 local terms energy: -145.061945 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.000 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: 320 Temperature: 1.200000 Total energy: -541.933016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180854 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.001 local terms energy: -145.761981 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -555.527455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992003 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.998566 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -527.199919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532084 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.002 local terms energy: -135.662792 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -45.869 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -520.443494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624959 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.658 local terms energy: -145.641942 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -592.712560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751594 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.002 local terms energy: -171.391638 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -572.016878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433712 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.165 local terms energy: -155.262127 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.417 (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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -572.055095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532878 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.239 local terms energy: -161.504922 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -568.931281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159455 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.042 local terms energy: -157.426685 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -564.780263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962466 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.001 local terms energy: -153.046475 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -557.119482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630873 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.001 local terms energy: -149.057509 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -541.469967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560334 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.003 local terms energy: -140.445557 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -540.711323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860349 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.001 local terms energy: -141.515033 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -521.513796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.895221 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.021 local terms energy: -136.614630 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.075 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -527.291620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167598 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.103 local terms energy: -148.714196 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -583.792400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037621 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -163.893209 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.088 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -573.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168283 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.285223 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -568.421130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613133 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.000 local terms energy: -147.537727 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -570.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251496 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -159.471456 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.728132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801654 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -156.597564 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -555.416857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713985 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.005 local terms energy: -159.234330 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.522 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -539.498639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815791 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.005 local terms energy: -152.187026 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -530.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767575 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.024 local terms energy: -128.316029 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -45.733 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -517.855612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248805 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.142 local terms energy: -129.288556 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -512.692467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173265 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.159 local terms energy: -126.106807 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -577.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747686 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.009 local terms energy: -162.088253 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.289 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -572.957716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299133 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.043 local terms energy: -162.370066 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -570.984922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195615 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.291 local terms energy: -157.684484 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.880 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -559.783333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436007 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.002 local terms energy: -148.513745 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -557.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540760 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.001 local terms energy: -150.267975 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -555.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400725 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.328291 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.581 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -535.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225747 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.009 local terms energy: -145.770664 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.843 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -534.319397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.319397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961605 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.003 local terms energy: -125.790822 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -528.924230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.229471 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.003 local terms energy: -136.886594 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -524.071660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544911 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.003 local terms energy: -130.068962 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -581.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987524 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.001 local terms energy: -157.882637 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -579.404156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.686033 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.051 local terms energy: -155.785248 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -570.945464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360300 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.002 local terms energy: -159.872299 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -561.369742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566409 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.002 local terms energy: -148.261218 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -562.091573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288674 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.001 local terms energy: -157.554375 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -550.942007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075171 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.004 local terms energy: -144.861869 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -551.129839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504832 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.047 local terms energy: -149.154384 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -546.663930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800397 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.023 local terms energy: -153.621254 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -527.507668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837850 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.002 local terms energy: -137.151819 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.623 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -529.416709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065556 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.007 local terms energy: -147.351441 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -579.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512854 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.299 local terms energy: -164.079202 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -580.762375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956180 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.239 local terms energy: -157.262137 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -573.120531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267911 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.000 local terms energy: -149.860535 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.619 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -568.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741235 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.041 local terms energy: -161.772752 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -560.321802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.097457 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.292 local terms energy: -153.425374 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -566.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439307 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.051 local terms energy: -144.756188 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -46.800 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -545.620382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456027 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.165 local terms energy: -150.650699 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.678 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -539.609732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965298 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.122 local terms energy: -143.962705 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -530.101956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.912091 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.158 local terms energy: -138.162433 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.486 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -530.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.394046 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.048 local terms energy: -137.497861 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -593.817813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195581 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.002 local terms energy: -159.747386 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -576.074224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935237 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.001 local terms energy: -156.907597 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -566.684138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417901 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.009 local terms energy: -161.348624 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -562.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714207 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.005 local terms energy: -164.626974 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -551.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451425 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.110 local terms energy: -148.669768 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -552.018376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263224 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.002 local terms energy: -144.488980 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -543.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523045 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.001 local terms energy: -149.600899 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.899 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -534.299819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142329 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.004 local terms energy: -150.797093 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -538.326924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.618935 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.002 local terms energy: -139.126137 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -46.313 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -521.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.428839 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.172 local terms energy: -131.965938 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -583.131301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220336 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.485483 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.059 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -580.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847657 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.003 local terms energy: -155.379753 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -568.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041300 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.501 local terms energy: -148.690425 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -557.910018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474374 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.003 local terms energy: -150.234122 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.025 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -563.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679398 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.124 local terms energy: -157.785649 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.971731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715870 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.241 local terms energy: -162.653751 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -550.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466982 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -136.801816 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -531.146512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751051 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.001 local terms energy: -133.599989 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -536.393713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264764 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.003 local terms energy: -137.638457 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.899 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -525.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.493596 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -141.115 Base-Backbone interact. energy: 1.945 local terms energy: -143.583594 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -585.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471109 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.021 local terms energy: -162.313527 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.970 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: 328 Temperature: 0.950000 Total energy: -584.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050463 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.003 local terms energy: -159.170607 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -569.416844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739361 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.453 local terms energy: -150.082785 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -561.284982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613908 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.127 local terms energy: -152.041643 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.062 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -558.305472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425285 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -160.444 Base-Backbone interact. energy: 0.432 local terms energy: -148.128594 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -544.054786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508025 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.009 local terms energy: -149.127063 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -556.307439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.776032 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.000 local terms energy: -153.372549 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -537.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032722 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.002 local terms energy: -145.504777 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -516.173561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.173561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764593 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.269 local terms energy: -129.113016 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -521.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034759 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.281 local terms energy: -133.168516 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -48.754 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -577.377844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703419 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.825 local terms energy: -153.532535 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.315 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: 329 Temperature: 0.950000 Total energy: -581.673721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040712 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.122 local terms energy: -168.571469 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.746 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -581.048886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173211 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.002 local terms energy: -164.022414 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -51.269 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -562.726149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032965 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.004 local terms energy: -157.316787 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -559.562873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767839 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.000 local terms energy: -154.895871 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -560.230365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743811 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.001 local terms energy: -154.634866 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.294 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: 329 Temperature: 1.200000 Total energy: -552.495776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070034 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.279 local terms energy: -156.128815 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -517.538229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.538229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024859 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.181 local terms energy: -135.712776 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -522.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257791 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.002 local terms energy: -136.092016 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -524.693529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.607175 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.010 local terms energy: -139.285342 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.914 (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: 330 Temperature: 0.900000 Total energy: -586.114738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310405 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.002 local terms energy: -166.492272 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.106 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: 330 Temperature: 0.950000 Total energy: -584.006920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162487 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.003 local terms energy: -166.077177 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.683 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -578.457313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708249 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.043 local terms energy: -163.856270 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -565.148315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977533 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.002 local terms energy: -158.781421 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -556.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793462 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.011 local terms energy: -149.540976 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -49.834 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: 330 Temperature: 1.150000 Total energy: -549.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997659 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.002 local terms energy: -144.268556 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -522.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283065 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.001 local terms energy: -141.636157 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -540.085498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.049772 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.124 local terms energy: -141.481046 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -531.247538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.247538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330961 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.001 local terms energy: -139.872463 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 1.083 (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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -509.848348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125185 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.126 local terms energy: -121.686758 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -46.606 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -577.947657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231380 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.007 local terms energy: -159.497535 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -580.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642494 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -157.574273 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -565.087870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651966 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.246 local terms energy: -158.306297 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.186 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -561.570571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104014 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.125 local terms energy: -158.790724 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -573.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126931 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.003 local terms energy: -165.349112 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -555.620789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958769 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.004 local terms energy: -147.505883 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -532.819674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153034 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.024 local terms energy: -138.282633 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -531.093686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.093686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602642 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.229 local terms energy: -141.023917 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -516.045335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721571 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.006 local terms energy: -132.596177 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -497.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684157 (E_RNA) where: Base-Base interactions energy: -375.437 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.044 local terms energy: -123.202935 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -9.149 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -586.537330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744938 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -167.661283 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.550 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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.273729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543902 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.002 local terms energy: -166.169706 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -566.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349727 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.044 local terms energy: -160.393245 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -565.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810667 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -158.226 Base-Backbone interact. energy: 0.436 local terms energy: -157.017939 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -565.228820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598963 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.001 local terms energy: -151.256953 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -554.440933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092798 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -145.295320 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -537.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406364 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.139 local terms energy: -150.496033 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -543.889923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.889923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313570 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.002 local terms energy: -147.945665 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -511.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315247 (E_RNA) where: Base-Base interactions energy: -364.747 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.567076 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -520.924885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429642 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.479 local terms energy: -137.370535 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -581.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605623 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.300 local terms energy: -158.837571 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -576.915838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.254376 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.578 local terms energy: -161.908114 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -568.271178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579300 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.123 local terms energy: -155.552033 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299174 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.011 local terms energy: -160.285238 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -552.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198330 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.045 local terms energy: -147.011572 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -546.200895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710353 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.004 local terms energy: -152.665765 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -544.743324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403803 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.004 local terms energy: -143.037396 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -546.661763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802380 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.001 local terms energy: -147.012676 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -513.159356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.878639 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.002 local terms energy: -130.819532 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -512.769578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.769578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.381744 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.350 local terms energy: -131.727905 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -586.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500822 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.002 local terms energy: -157.619644 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -581.822658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494685 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.296885 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -572.168085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494702 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -159.790 Base-Backbone interact. energy: 0.131 local terms energy: -159.680201 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.322 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -565.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480632 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.002 local terms energy: -160.016252 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.774 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.130326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755802 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.289 local terms energy: -155.307861 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -556.452115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713714 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.001 local terms energy: -156.148081 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.967241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440609 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.280 local terms energy: -144.688001 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.390 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990725 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.002 local terms energy: -140.836455 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -543.569975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993793 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.018 local terms energy: -154.904516 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.038 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -521.382859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139107 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.005 local terms energy: -136.402542 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -586.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695342 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.001 local terms energy: -167.094274 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -571.402683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043222 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.242 local terms energy: -155.608685 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -572.410472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020014 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.009 local terms energy: -158.689925 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.112 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -559.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037045 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.240 local terms energy: -156.423350 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -549.285170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899548 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.001 local terms energy: -149.705573 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -548.671142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986251 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.000 local terms energy: -149.091252 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -545.543189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903243 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.414 local terms energy: -148.868038 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -531.297374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.297374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744514 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.001 local terms energy: -143.062181 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -533.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041612 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.006 local terms energy: -132.945698 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -536.899386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627085 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.001 local terms energy: -145.574980 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -587.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822893 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.042 local terms energy: -166.343092 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -570.946248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596455 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.595 local terms energy: -163.924621 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.208 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -570.593796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171156 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.171517 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -568.039483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760087 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.216 local terms energy: -152.153738 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -560.283802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.283802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606197 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.158 local terms energy: -158.338532 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.803 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -547.435336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702870 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.157 local terms energy: -142.069237 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -537.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690667 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.005 local terms energy: -136.381997 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -526.723827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.198856 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.019 local terms energy: -144.019967 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -546.140874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.321525 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.294 local terms energy: -140.033265 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -514.101000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.874151 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.026 local terms energy: -130.029777 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.378688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582269 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.042 local terms energy: -168.276558 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -579.420405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891047 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.002 local terms energy: -164.881309 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -569.070559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700399 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.006 local terms energy: -159.668020 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -557.484235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786976 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -152.781 Base-Backbone interact. energy: 0.689 local terms energy: -158.646823 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -560.027619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253011 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.745941 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -50.555 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -556.781367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191863 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.206 local terms energy: -152.238363 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.410 (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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -546.473351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238336 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.008 local terms energy: -149.023529 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.863 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -531.656841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328872 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.002 local terms energy: -143.291943 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -45.388 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -504.893158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664666 (E_RNA) where: Base-Base interactions energy: -374.172 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.294 local terms energy: -134.617140 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -511.625980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.625980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.464783 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.036 local terms energy: -140.941497 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -585.876482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367089 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.006 local terms energy: -163.025653 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.765 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -573.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288549 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.579 local terms energy: -157.313207 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -566.683306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745562 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.066 local terms energy: -148.098264 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -557.622836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030167 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.001 local terms energy: -152.409853 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -547.903518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282142 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.045 local terms energy: -146.809583 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.379 (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: 338 Temperature: 1.150000 Total energy: -563.859790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.859790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257960 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.000 local terms energy: -158.820714 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.238 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: 338 Temperature: 1.200000 Total energy: -529.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.863667 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.046 local terms energy: -136.163099 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -554.741410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066120 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.001 local terms energy: -157.206317 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -526.593606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.593606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.145556 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.024 local terms energy: -140.018947 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -513.084187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.084187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.949457 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.002 local terms energy: -139.619415 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -580.639164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882766 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.045 local terms energy: -157.472383 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.668 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -573.819455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974777 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -162.469 Base-Backbone interact. energy: 0.203 local terms energy: -159.341456 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.109 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -582.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596604 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.003 local terms energy: -163.055868 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.894 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -548.142731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.670769 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.001 local terms energy: -135.643311 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -553.581569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556481 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.000 local terms energy: -148.056528 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -545.036454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880451 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.734 local terms energy: -145.801586 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -549.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796119 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.004 local terms energy: -154.497358 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -546.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210292 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.032243 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -526.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468258 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.004 local terms energy: -142.769464 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -45.563 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -514.480740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.480740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142431 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.109 local terms energy: -132.903519 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.662 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -589.595396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850354 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.588 local terms energy: -167.445740 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -573.022665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161204 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.034 local terms energy: -158.733317 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -51.114 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -574.273374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441572 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.001 local terms energy: -157.923256 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -567.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822067 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.228459 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -561.282013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451739 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.007 local terms energy: -151.408959 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -552.176142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900450 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.252793 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -532.482041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376896 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.192 local terms energy: -141.575333 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -559.454440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911752 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.000 local terms energy: -152.765997 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -534.147136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637379 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -139.993 Base-Backbone interact. energy: 0.848 local terms energy: -156.050009 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -518.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.030426 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.633 local terms energy: -147.519772 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.861 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -592.992620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613719 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.615106 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -577.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966936 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.938020 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.041 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -575.107249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503296 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.000 local terms energy: -157.543006 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -555.940517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235220 (E_RNA) where: Base-Base interactions energy: -398.497 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.003 local terms energy: -157.735676 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.186 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -538.264154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521668 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.004 local terms energy: -147.442298 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.468639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172013 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.000 local terms energy: -153.168795 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.412 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: 341 Temperature: 1.200000 Total energy: -550.200079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.200079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618735 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.001 local terms energy: -146.042510 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -532.603907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.603907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032745 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.012 local terms energy: -141.772737 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.942 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -522.529396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.529396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899159 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.128 local terms energy: -134.715406 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -514.669001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.669001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200333 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.160 local terms energy: -134.130998 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -585.869483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253009 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.156 local terms energy: -171.637943 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.309 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -588.121386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463141 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.156 local terms energy: -174.922588 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -52.678 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: 342 Temperature: 1.000000 Total energy: -572.254999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587495 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -155.621356 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -51.153 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -563.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053496 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.557812 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -557.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816061 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.177 local terms energy: -148.251447 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -540.678033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227322 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.008 local terms energy: -140.065049 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.408 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -538.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392453 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.005 local terms energy: -145.586704 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -534.367418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805579 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.054 local terms energy: -130.683845 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.307 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -517.999770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.999770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.784893 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.899 local terms energy: -142.195068 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -511.443304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.443304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060553 (E_RNA) where: Base-Base interactions energy: -373.178 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.031 local terms energy: -138.851606 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994602 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.122 local terms energy: -166.917166 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -576.286158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636824 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.003 local terms energy: -158.783431 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -574.842251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101987 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.001 local terms energy: -166.719518 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.699 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -572.295661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509058 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.005 local terms energy: -155.279541 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -560.181308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846094 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.157 local terms energy: -158.485650 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -530.219932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190864 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.017 local terms energy: -136.773855 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -544.811593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247910 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.332 local terms energy: -145.187878 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.224 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -543.160620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359704 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.002 local terms energy: -139.466283 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -534.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619463 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.001 local terms energy: -142.338852 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -515.923580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717178 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.588 local terms energy: -137.629155 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -586.249023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791579 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.041 local terms energy: -161.856552 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -583.965532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300564 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.279 local terms energy: -161.650762 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -570.312836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.312836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815765 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.015 local terms energy: -158.631402 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -563.118931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478676 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.001 local terms energy: -172.879850 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -543.224407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986833 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.046 local terms energy: -139.561304 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -43.870 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -546.883363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491237 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.010 local terms energy: -151.493361 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -551.333277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591068 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.166 local terms energy: -160.458017 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.258 (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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -545.245172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.749571 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.212 local terms energy: -150.726254 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -46.939 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -525.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272126 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.033 local terms energy: -140.896766 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -512.686701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.686701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.462505 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.125 local terms energy: -127.969088 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -583.815006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228682 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.003 local terms energy: -163.920499 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.117 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: 345 Temperature: 0.950000 Total energy: -576.493908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098420 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.719243 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -580.426916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542577 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.123 local terms energy: -166.930700 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.116 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -574.739045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164220 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.002 local terms energy: -155.600750 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -545.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.672843 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.006 local terms energy: -142.767439 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -558.004285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395840 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.099639 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.735 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -557.496253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960128 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.427235 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.795 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -540.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695265 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.003 local terms energy: -143.222258 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.203 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -529.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954098 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.002 local terms energy: -141.543884 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -528.051058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536763 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.289 local terms energy: -138.202870 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -590.923837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680183 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.243 local terms energy: -173.854614 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -575.298092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479943 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.978420 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -49.047 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: 346 Temperature: 1.000000 Total energy: -578.968973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480214 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.003 local terms energy: -161.558378 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -559.950408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150681 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -148.054 Base-Backbone interact. energy: -1.167 local terms energy: -155.732697 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.954 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -563.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346583 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.003 local terms energy: -156.622502 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.558 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -545.401231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690875 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.030 local terms energy: -141.351547 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -545.918705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375896 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.002 local terms energy: -137.051070 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -50.232 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -535.982363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812031 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.038 local terms energy: -147.567617 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -544.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002986 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.001 local terms energy: -141.195771 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -516.103133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545291 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.002 local terms energy: -124.765181 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.153 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -582.818166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988961 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.005 local terms energy: -167.421016 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -577.191363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595974 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.526024 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.983290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329593 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.005 local terms energy: -156.132832 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -570.083870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365428 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.003 local terms energy: -154.884871 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.177 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -564.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272986 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.001 local terms energy: -162.713567 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -554.327618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684685 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.186 local terms energy: -148.329227 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -538.466630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907475 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.003 local terms energy: -134.919168 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -533.213541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.626012 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.066 local terms energy: -138.840856 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.048 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -525.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.281487 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -151.492 Base-Backbone interact. energy: 1.058 local terms energy: -132.922531 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -515.268462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.477483 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.157 local terms energy: -138.444374 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.995 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -587.557706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828104 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.000 local terms energy: -165.816146 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -586.049996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.049996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297212 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.002 local terms energy: -160.832023 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -568.801923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048397 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.002 local terms energy: -154.511057 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.186 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -575.061035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226665 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.123 local terms energy: -163.666363 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.771 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -557.088535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629237 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.406 local terms energy: -143.837606 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.196140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618724 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.002 local terms energy: -150.400034 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -545.160786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.160786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970759 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.002 local terms energy: -147.152422 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.729 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -555.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203053 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.001 local terms energy: -150.158189 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.166 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -535.053670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241706 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.294 local terms energy: -142.781790 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.743 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -509.221221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243410 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -145.534 Base-Backbone interact. energy: 1.544 local terms energy: -136.057584 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -49.287 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -585.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.025954 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.000 local terms energy: -161.389986 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -572.533611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785487 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.085 local terms energy: -151.192480 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -51.920 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -567.160249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042103 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.291 local terms energy: -157.322712 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.266 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -572.403633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699140 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.042 local terms energy: -150.921636 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -550.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910578 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.280 local terms energy: -152.329189 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.495030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853564 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.001 local terms energy: -142.808374 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -538.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829270 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.164 local terms energy: -151.889763 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -47.401 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: 349 Temperature: 1.250000 Total energy: -549.112466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466707 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.001 local terms energy: -140.216914 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -47.225 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -529.769044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.769044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497973 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.008 local terms energy: -139.534049 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -525.196958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822996 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.000 local terms energy: -140.171522 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.106 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -584.079742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489156 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.005 local terms energy: -166.616935 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -572.773892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216636 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.009 local terms energy: -155.751911 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.123 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -570.588862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.122259 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -154.079655 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -50.076 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -563.987026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278464 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.009 local terms energy: -155.570948 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -562.141501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230223 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.007 local terms energy: -145.483096 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -544.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213317 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.018 local terms energy: -147.582533 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -531.336976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910212 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.031 local terms energy: -145.361406 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -47.241 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -535.694844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036356 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.021 local terms energy: -149.887819 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -531.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610786 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.212 local terms energy: -140.379695 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -46.311 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -504.316341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.316341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.062586 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.002 local terms energy: -133.325020 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -46.113 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -586.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584649 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.000 local terms energy: -167.528946 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -581.945791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496258 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.001 local terms energy: -159.818552 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.525 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -572.232975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422802 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.001 local terms energy: -153.772771 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.807 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -560.682835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096331 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.123 local terms energy: -159.384535 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.973 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -553.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425351 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.936747 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -554.508788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087257 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.192 local terms energy: -149.728803 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -536.993793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768659 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.015 local terms energy: -139.901738 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -533.900028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.558183 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.260 local terms energy: -150.544426 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -45.363 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -519.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973412 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.124 local terms energy: -137.378757 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -513.971535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094650 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.002 local terms energy: -128.009027 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -588.007634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495167 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.280 local terms energy: -169.059900 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -574.720638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171169 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.000 local terms energy: -155.411779 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.097 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -568.241559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411284 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.045471 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -567.914273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944811 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.395 local terms energy: -155.543589 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -547.618539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669100 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.010 local terms energy: -141.238827 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -544.961429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.961429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281412 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.000 local terms energy: -150.966360 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.474 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -537.379360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.379360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711495 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.101 local terms energy: -142.119557 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -525.831391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.305521 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.001 local terms energy: -148.785062 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -530.050335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618518 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.004 local terms energy: -135.394049 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -48.192 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -520.812078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372205 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.000 local terms energy: -145.400722 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -586.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248228 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.000 local terms energy: -163.554914 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -575.752813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865026 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.002 local terms energy: -153.158031 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -566.794168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224344 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.291 local terms energy: -152.725482 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -566.617313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995453 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.041 local terms energy: -152.103885 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -561.409622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238499 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.001 local terms energy: -148.011037 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -47.235 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -546.121989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563105 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.158 local terms energy: -148.859505 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.838 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -558.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080712 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.362 local terms energy: -161.160140 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -545.395696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775639 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.000 local terms energy: -135.448652 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -532.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919054 (E_RNA) where: Base-Base interactions energy: -396.724 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.010 local terms energy: -136.185092 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -521.264431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.264431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653583 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.005 local terms energy: -125.924856 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -47.253 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -586.200039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359789 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.002 local terms energy: -168.777196 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -584.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245213 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.577 local terms energy: -165.682379 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.675 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -573.702300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789255 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.000 local terms energy: -161.101475 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -556.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344726 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.008 local terms energy: -144.330979 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -555.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071945 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.239 local terms energy: -157.593787 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.957 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -549.885590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.885590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835862 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.010 local terms energy: -149.188767 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -552.111890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.111890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621182 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.009 local terms energy: -150.519884 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -46.932 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -536.258913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312826 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.007 local terms energy: -145.429698 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -530.640805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.640805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.901991 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.089 local terms energy: -131.424782 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -504.535291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754007 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.002 local terms energy: -122.138863 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -588.948504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443909 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.000 local terms energy: -171.849943 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -585.089145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400161 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.002 local terms energy: -168.065222 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -569.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608489 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.012 local terms energy: -156.930368 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -51.608 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -569.015258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617251 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.004 local terms energy: -163.301118 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.062 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -563.173072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642281 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.122 local terms energy: -153.913935 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -565.984738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707391 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.002 local terms energy: -156.226958 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -552.407325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.049785 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.004 local terms energy: -157.972511 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -538.960589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494880 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.004 local terms energy: -144.254016 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -49.843 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -529.592062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917975 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.030 local terms energy: -137.485505 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -487.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652642 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.005 local terms energy: -117.859541 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -44.569 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -588.167915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235180 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.297 local terms energy: -166.153636 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -584.537894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348482 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.000 local terms energy: -161.355225 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -578.433557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812079 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.003 local terms energy: -161.040403 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -568.989958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445396 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.003 local terms energy: -153.368858 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -570.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434450 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.002 local terms energy: -168.016694 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.160 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -551.105143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252712 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.003 local terms energy: -139.034013 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -548.426349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627338 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.217 local terms energy: -149.316148 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -535.477544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.477544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150478 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.486 local terms energy: -150.090588 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.461 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -535.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430222 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.165 local terms energy: -145.343490 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -514.388164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.388164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809200 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.561 local terms energy: -137.270103 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -45.352 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -579.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485862 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.002 local terms energy: -157.223712 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -584.890722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004305 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.042 local terms energy: -164.249350 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -576.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726415 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.005 local terms energy: -160.841250 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -569.293009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467981 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.004 local terms energy: -152.511830 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.757706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164598 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.005 local terms energy: -162.764894 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.060 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -553.243126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516185 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.001 local terms energy: -150.978918 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.225 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -548.619889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807481 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.282 local terms energy: -143.915673 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.188 (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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -536.805223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485468 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.833 local terms energy: -135.512134 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -518.114564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.114564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444292 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -144.817 Base-Backbone interact. energy: 0.580 local terms energy: -127.697609 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -43.448 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -519.946516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.946516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501816 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.012 local terms energy: -134.271972 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.985 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -586.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844384 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -172.121604 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -578.722075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016866 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.000 local terms energy: -162.094707 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.830 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -574.583474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815958 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.005 local terms energy: -158.082294 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -563.079802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267914 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.001 local terms energy: -149.140140 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.279 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -568.641579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752228 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.239 local terms energy: -149.723321 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -547.313989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.686961 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.003 local terms energy: -148.601736 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -545.633001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266975 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.005 local terms energy: -145.263606 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.372 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -538.175098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327470 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.002 local terms energy: -143.739470 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -528.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041476 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.180 local terms energy: -141.215979 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -44.910 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -518.163801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.163801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.345405 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.145 local terms energy: -144.376349 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -592.620621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109508 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.005 local terms energy: -168.296334 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.233 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: 359 Temperature: 0.950000 Total energy: -585.738971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969792 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.001 local terms energy: -165.057970 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.964 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -573.548445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710398 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.009 local terms energy: -158.362030 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -51.026 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -572.670901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279486 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.122 local terms energy: -165.149826 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -550.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785702 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.320 local terms energy: -160.733295 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.651 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -554.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813616 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.013 local terms energy: -155.037089 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -49.989 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -533.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058479 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.576 local terms energy: -150.347187 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -543.131745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274415 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.021 local terms energy: -153.520518 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.065 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647876 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.889087 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -517.019191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365396 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.090 local terms energy: -130.414490 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -595.673869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927446 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.041 local terms energy: -163.751652 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.618 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -593.709935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092324 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.240 local terms energy: -168.012166 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -576.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633583 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.003 local terms energy: -154.259359 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.851 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -555.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713068 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.022 local terms energy: -150.967586 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.507 (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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -555.642883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764298 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.001 local terms energy: -154.890443 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859047 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.473 local terms energy: -155.682663 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -554.373754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586828 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.001 local terms energy: -155.213280 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -543.102177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.102177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663129 (E_RNA) where: Base-Base interactions energy: -402.585 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.001 local terms energy: -141.076959 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -522.058479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465157 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -147.894 Base-Backbone interact. energy: 0.039 local terms energy: -141.101363 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -522.331350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776957 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.039 local terms energy: -127.787523 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -592.438414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503894 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -158.777769 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -592.206617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603097 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.240 local terms energy: -170.677501 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -572.875142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699226 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.004 local terms energy: -160.616184 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.715 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -553.738132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953353 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.417 local terms energy: -156.801328 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -566.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254472 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.001 local terms energy: -160.701700 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -559.104802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878038 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.003 local terms energy: -153.897752 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.870 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -545.673687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982116 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -155.610 Base-Backbone interact. energy: 1.116 local terms energy: -141.925398 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -524.575731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.575731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423776 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.019 local terms energy: -138.122878 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -532.055953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559050 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.242 local terms energy: -141.599860 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -544.059514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436711 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.020 local terms energy: -146.212728 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.291 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -580.196282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440028 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.000 local terms energy: -166.630793 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.200 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -578.075875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722489 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.009 local terms energy: -163.218653 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -587.334705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572391 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.000 local terms energy: -170.251633 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -564.076184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.589190 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.427911 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -562.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245122 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.617016 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -544.292993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073230 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.287 local terms energy: -145.505311 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.497 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -546.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390069 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.012 local terms energy: -152.262707 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -527.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793213 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.001 local terms energy: -130.558183 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -536.182463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622464 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.001 local terms energy: -151.752095 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -518.400132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054591 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.001 local terms energy: -145.580138 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049381 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.245 local terms energy: -167.641167 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -589.610851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007629 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.009 local terms energy: -171.149113 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.194549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542001 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.122 local terms energy: -170.963299 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.280 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -568.629542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022158 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.002 local terms energy: -150.259709 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -560.022017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455341 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.000 local terms energy: -151.789406 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -543.878868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172582 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -156.513 Base-Backbone interact. energy: 0.280 local terms energy: -144.175635 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -547.650903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.650903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937742 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.000 local terms energy: -157.279784 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -562.461299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.461299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601499 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.000 local terms energy: -155.975481 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -528.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744403 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.007 local terms energy: -134.295586 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -513.813980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.813980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.387649 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.007 local terms energy: -138.279368 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -583.593158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834775 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.023 local terms energy: -165.092831 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.795 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -574.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011178 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.018 local terms energy: -159.444170 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -579.268256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932073 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.415396 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.059 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -568.198151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493419 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -149.374810 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.095 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: 364 Temperature: 1.100000 Total energy: -553.486245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597402 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -151.121 Base-Backbone interact. energy: 0.993 local terms energy: -147.568925 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -557.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690340 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.596 local terms energy: -154.835156 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -51.597 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -538.729606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051216 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.158 local terms energy: -142.415753 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -542.507433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482767 (E_RNA) where: Base-Base interactions energy: -387.867 where: short stacking energy: -150.010 Base-Backbone interact. energy: -0.008 local terms energy: -155.608211 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.039 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -516.263105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872395 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.216 local terms energy: -128.711409 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -535.445725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424250 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.024 local terms energy: -143.477802 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -591.161478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224725 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.001 local terms energy: -173.008225 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -590.664455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002630 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.000 local terms energy: -163.010005 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.688 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -578.782847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017593 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.041 local terms energy: -163.905255 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -570.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826519 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.000 local terms energy: -161.521444 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -540.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246653 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.108 local terms energy: -139.491335 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -552.646634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573918 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.050 local terms energy: -158.609436 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -531.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680888 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.005 local terms energy: -144.630691 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -542.677978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204189 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.003 local terms energy: -137.065363 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -534.294443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708484 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -148.892 Base-Backbone interact. energy: 0.950 local terms energy: -143.351785 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -525.659966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979765 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.003 local terms energy: -129.242366 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -47.598 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -585.210614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625129 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.570 local terms energy: -165.785370 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -587.682346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924626 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.240 local terms energy: -162.687792 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -571.302270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.302270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450527 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.000 local terms energy: -159.345808 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.889 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.622804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.893613 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.348339 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -565.202106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574865 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.003 local terms energy: -147.148215 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.025 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -543.084457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.084457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.134494 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.105 local terms energy: -150.179171 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -546.495282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.835123 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.003 local terms energy: -146.977492 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -538.969872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690838 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.023 local terms energy: -154.638740 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -531.418344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625613 (E_RNA) where: Base-Base interactions energy: -383.099 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.012 local terms energy: -148.514419 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -520.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.878831 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.020 local terms energy: -124.665348 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -588.852104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976839 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.000 local terms energy: -162.960040 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -588.217082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395729 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.240 local terms energy: -164.613009 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -577.430874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109556 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.001 local terms energy: -160.512869 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.447754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479213 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.004 local terms energy: -160.765864 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -561.983743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106464 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.005 local terms energy: -159.022296 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -554.983217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.208350 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.021 local terms energy: -142.595417 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.411 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -545.597878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160227 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.212 local terms energy: -145.201128 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -549.273628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.273628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565822 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.007 local terms energy: -156.320028 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -534.980176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649358 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.015 local terms energy: -147.249700 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -537.478135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242170 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.015 local terms energy: -140.824558 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -585.417697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519350 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -168.542783 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.938 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -583.788044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320853 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -158.286235 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.759 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -580.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840967 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -162.186 Base-Backbone interact. energy: 0.800 local terms energy: -160.118157 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -577.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730754 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.041 local terms energy: -156.538710 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.827 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -565.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097135 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.001 local terms energy: -150.461316 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -557.740884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078794 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.043 local terms energy: -148.276965 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -554.116046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317716 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.239 local terms energy: -146.452765 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -545.135297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363298 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.043 local terms energy: -149.423602 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.777 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -518.367414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664509 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.004 local terms energy: -126.034658 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -522.647594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.647594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281462 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.135 local terms energy: -147.170179 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.150308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700778 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.271 local terms energy: -162.830694 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -583.039984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371793 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.040 local terms energy: -165.967551 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -52.875 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -578.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206289 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.079 local terms energy: -169.365059 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -566.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706435 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -155.416337 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.162 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -566.737606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712519 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.003 local terms energy: -154.125345 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.791 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -574.325981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956106 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.379420 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -533.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299954 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.001 local terms energy: -142.663189 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.060 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -540.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350164 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.001 local terms energy: -143.386807 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -537.913996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.173704 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.335 local terms energy: -139.580550 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -520.992877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.453868 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.191 local terms energy: -132.349733 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -586.824076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000248 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.004 local terms energy: -160.963265 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.121075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460142 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -171.118854 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.129 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -571.710278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069396 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.632356 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.167 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -563.648254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960708 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.166 local terms energy: -157.888146 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -563.863310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364684 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.000 local terms energy: -153.609297 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -547.584363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942518 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.008 local terms energy: -139.843548 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.094 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.645629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995687 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.004 local terms energy: -142.993202 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -524.524580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.524580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218168 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.123 local terms energy: -134.212563 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -528.497538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203982 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.217 local terms energy: -147.465990 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -523.479441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.479441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.003358 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.218 local terms energy: -152.518473 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -581.600350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899207 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.278 local terms energy: -164.728210 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -580.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616477 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.001 local terms energy: -169.096749 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -52.044 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: 371 Temperature: 1.000000 Total energy: -579.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685004 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.001 local terms energy: -161.092520 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.978 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -566.053976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209456 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -157.887333 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.096 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -549.869160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292209 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.001 local terms energy: -149.980571 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -548.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113309 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.043 local terms energy: -153.702548 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -531.668391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.668391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982304 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.003 local terms energy: -143.872371 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -525.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165902 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.002 local terms energy: -146.579346 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -45.788 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -537.429121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.429121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828617 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.042 local terms energy: -143.034669 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.797 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -520.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635862 (E_RNA) where: Base-Base interactions energy: -383.084 where: short stacking energy: -143.425 Base-Backbone interact. energy: 0.360 local terms energy: -137.911358 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -48.626 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -584.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847138 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.015 local terms energy: -167.465891 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -590.410025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578038 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.000 local terms energy: -168.220974 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -572.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029607 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.003 local terms energy: -154.281323 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -574.567680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916043 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.159 local terms energy: -157.480014 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -566.348015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602969 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.003 local terms energy: -151.442551 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -553.347743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663755 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -148.372 Base-Backbone interact. energy: 0.091 local terms energy: -151.290332 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -47.935 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: 372 Temperature: 1.200000 Total energy: -534.411694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.862011 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.083 local terms energy: -142.677354 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -531.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937875 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.807 local terms energy: -140.658241 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -528.216319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651968 (E_RNA) where: Base-Base interactions energy: -384.528 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.067 local terms energy: -144.056362 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.942 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -531.869488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171085 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.229 local terms energy: -138.270061 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -586.565794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021912 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.041 local terms energy: -168.926765 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -579.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006091 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.005 local terms energy: -164.554811 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.163 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.313790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532099 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.007 local terms energy: -160.605622 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.450 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -576.616129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849308 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.005 local terms energy: -156.314944 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -561.866112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154151 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.114398 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -544.362756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848931 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.012 local terms energy: -152.197651 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -537.490656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728379 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.001 local terms energy: -135.003908 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -541.476078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097700 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.576 local terms energy: -140.826911 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -51.350 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -533.300943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.300943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930666 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.001 local terms energy: -144.947088 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -508.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439374 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.293 local terms energy: -134.927707 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -593.288948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315956 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.290 local terms energy: -168.498919 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -586.808288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030312 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.227 local terms energy: -165.706239 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.151837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613152 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.040 local terms energy: -164.098560 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -569.242939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340869 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.005 local terms energy: -152.036331 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -558.272454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474211 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.089 local terms energy: -152.821206 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -566.027704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896638 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.248098 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -536.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370723 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.011 local terms energy: -140.561504 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -539.561288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209820 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.010 local terms energy: -143.401694 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -510.793294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806914 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.019 local terms energy: -124.253529 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -47.581 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -515.430617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491111 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.004 local terms energy: -130.045818 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -586.253300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749800 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.041 local terms energy: -162.811892 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.058 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -581.997943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091747 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.164 local terms energy: -161.634834 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -565.540795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759538 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.255 local terms energy: -160.530840 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -569.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134152 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.123 local terms energy: -162.953683 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -571.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279728 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.002 local terms energy: -160.535342 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.549 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -548.020601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924474 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.046 local terms energy: -141.680404 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -551.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238449 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.043 local terms energy: -152.793725 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -537.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892602 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.280 local terms energy: -136.915288 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -526.831897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124619 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.015 local terms energy: -136.264598 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -518.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.599274 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.045 local terms energy: -133.439336 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -590.247005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.247005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307727 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.338 local terms energy: -162.524468 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -575.733703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324552 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.004 local terms energy: -160.186748 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.437468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579537 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.910518 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.441 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -569.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498481 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.100 local terms energy: -159.843843 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.575 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -555.470208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881847 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.282 local terms energy: -154.894749 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -553.869397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193140 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -143.211170 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -548.263704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390327 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.002 local terms energy: -147.659451 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.865 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -540.781294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985211 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.001 local terms energy: -134.320134 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -49.680 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -537.814439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542215 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.000 local terms energy: -152.262219 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -508.255394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.255394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.835438 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.107 local terms energy: -138.502759 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.443642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573950 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.003 local terms energy: -161.709196 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -50.114 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -585.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.524742 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.000 local terms energy: -170.803698 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.788 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -577.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882041 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.049 local terms energy: -161.792055 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -559.221387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494997 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.010 local terms energy: -144.495478 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -558.524804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.524804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127612 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.001 local terms energy: -155.224969 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -554.456167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405858 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.007 local terms energy: -154.212041 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -540.859412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.859412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290345 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.001 local terms energy: -149.929493 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -533.054172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.054172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663217 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.010 local terms energy: -139.173614 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -538.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765682 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.335 local terms energy: -140.197208 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -493.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.826826 (E_RNA) where: Base-Base interactions energy: -375.252 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.082 local terms energy: -119.492793 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.194937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.355021 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.001 local terms energy: -175.928139 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -577.274769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630207 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.000 local terms energy: -164.799182 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.514 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -566.625978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514499 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.005 local terms energy: -156.379443 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -560.270304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326505 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.029 local terms energy: -155.151889 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -564.680928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291553 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.001 local terms energy: -158.873819 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.736 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.256787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375022 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.002 local terms energy: -155.171414 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -541.912559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124770 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.004 local terms energy: -139.157617 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -552.075060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547533 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.122 local terms energy: -146.901202 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.894 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: 378 Temperature: 1.300000 Total energy: -534.335610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.115578 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.001 local terms energy: -147.221305 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -521.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423915 (E_RNA) where: Base-Base interactions energy: -387.674 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.004 local terms energy: -135.982770 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -586.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641650 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -163.230733 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -584.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459251 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.044 local terms energy: -163.553019 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -563.739643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261766 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.000 local terms energy: -161.814559 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -564.076636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393294 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.938337 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.933 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -563.807370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175484 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.053 local terms energy: -148.625233 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -530.297171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.297171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723729 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.001 local terms energy: -142.864287 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -549.286473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101466 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -151.748 Base-Backbone interact. energy: 3.175 local terms energy: -157.580756 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.371641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798769 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -154.009 Base-Backbone interact. energy: 0.172 local terms energy: -148.707573 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -539.519190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750245 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -149.856 Base-Backbone interact. energy: 0.579 local terms energy: -150.711853 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -520.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.785100 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.095 local terms energy: -134.876256 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -578.541647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804248 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.010 local terms energy: -160.582714 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -586.236898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654617 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -162.895 Base-Backbone interact. energy: 0.481 local terms energy: -162.093246 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -574.532221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333277 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.001 local terms energy: -158.901255 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.005 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -563.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446678 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.552010 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -48.142 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -541.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112277 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.000 local terms energy: -155.034440 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.222907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648174 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.044 local terms energy: -147.588363 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -540.950790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072373 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.001 local terms energy: -137.266214 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -543.199310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625870 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.013 local terms energy: -142.904222 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -528.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990463 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.004 local terms energy: -143.224697 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.703 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -539.146229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457880 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -143.699 Base-Backbone interact. energy: 0.059 local terms energy: -146.168734 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -581.390997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716554 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.004 local terms energy: -160.994183 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -576.114008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163002 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.003 local terms energy: -157.506087 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -570.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905835 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.280 local terms energy: -159.116289 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -559.891774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.891774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577455 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.001 local terms energy: -158.788346 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.836 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -559.636974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656802 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.065 local terms energy: -156.491020 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -562.673221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.673221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004917 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -155.743543 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.912 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -543.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505327 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.006 local terms energy: -147.705822 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -537.412180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322937 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.124 local terms energy: -147.011005 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -525.344448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683488 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.002 local terms energy: -140.363391 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -519.185547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.185547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.105887 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.183 local terms energy: -130.217513 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -48.027 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -577.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766553 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.011 local terms energy: -164.502487 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -582.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751785 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.002 local terms energy: -165.997309 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.673 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -572.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979113 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.042 local terms energy: -155.513545 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.190 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -572.843497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293624 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.123 local terms energy: -159.391461 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -559.538366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660067 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.160 local terms energy: -151.528948 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -539.828139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472992 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.418 local terms energy: -140.138582 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -49.017 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -547.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815263 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.001 local terms energy: -141.463698 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -546.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577178 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.128 local terms energy: -141.866636 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -533.116537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.744966 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.135 local terms energy: -149.324439 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.791 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -504.083398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.721789 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.003 local terms energy: -141.411878 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -584.929521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385330 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -155.469140 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -577.410265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697719 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.514838 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.357 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.114037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708093 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.419 local terms energy: -160.130691 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.923 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -572.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781860 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.006 local terms energy: -163.941368 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.769 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: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -555.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423436 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.005 local terms energy: -158.332622 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -557.063252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.655985 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.002 local terms energy: -151.414283 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.531 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -537.531560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.909050 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.002 local terms energy: -139.798002 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -542.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840203 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.002 local terms energy: -133.526970 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -527.061148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942378 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.041 local terms energy: -138.582731 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -522.117859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.117859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448293 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.123 local terms energy: -125.631173 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -48.236 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -579.511872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712868 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.516653 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.201 (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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -579.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265394 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.048 local terms energy: -156.903945 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -580.471691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.471691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667809 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.000 local terms energy: -162.803385 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -566.572035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204589 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.045706 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -571.941192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379421 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.291 local terms energy: -164.937865 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -559.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372131 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.006 local terms energy: -153.627817 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -536.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.092905 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.519 local terms energy: -147.120865 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -542.051013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.051013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073395 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.006 local terms energy: -152.242939 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.627 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -532.825350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617604 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.123 local terms energy: -146.517534 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -517.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.736062 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.008 local terms energy: -131.530660 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -579.342597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759738 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.355 local terms energy: -162.357175 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.357500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724374 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.666161 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -570.143034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520452 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.001 local terms energy: -158.818637 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -562.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799578 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.060 local terms energy: -160.045753 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -560.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433698 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -157.083847 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -547.303253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640281 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.378 local terms energy: -152.328702 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -538.900450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367280 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.092 local terms energy: -154.223936 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -554.096117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376296 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.003 local terms energy: -149.368494 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.027 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -543.260713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.260713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520698 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.262 local terms energy: -141.440844 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -535.183391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753783 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.000 local terms energy: -140.867695 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.028 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -577.624946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693761 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.015 local terms energy: -151.531339 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.556 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -579.379915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528797 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.240225 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -52.899 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -573.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112522 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.085 local terms energy: -160.435105 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -51.017 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -568.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625172 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.006 local terms energy: -156.635620 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -564.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594825 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.002 local terms energy: -160.249637 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -551.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101359 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.009 local terms energy: -154.623937 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -47.086 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -555.226932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.226932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824725 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.635 local terms energy: -153.399767 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -534.945119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168601 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.002 local terms energy: -136.755587 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -526.328570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.328570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547019 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.318 local terms energy: -138.889741 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -512.007335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064134 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.218 local terms energy: -134.286418 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -43.124 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -579.229316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401849 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.001 local terms energy: -165.909182 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.909 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -578.822390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268525 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.158 local terms energy: -160.995209 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -570.113912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342863 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.122 local terms energy: -151.789173 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -568.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343521 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.042 local terms energy: -160.212945 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -547.967184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876984 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.018 local terms energy: -151.456789 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.268 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -550.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694895 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.002 local terms energy: -150.254459 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.797 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797760 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.001 local terms energy: -144.183324 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -535.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499753 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.005 local terms energy: -139.886477 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -531.092170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.092170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497423 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.759504 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -532.516921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877858 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.156 local terms energy: -145.028952 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -590.643087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658970 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.000 local terms energy: -172.812876 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -50.911 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -576.626912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989295 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.042 local terms energy: -164.594483 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288516 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.012 local terms energy: -162.278705 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.761 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -564.781855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080134 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -151.196591 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -568.079345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819366 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.003 local terms energy: -166.455520 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.063 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -554.378603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724457 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.239 local terms energy: -143.671290 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -48.023 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -539.056093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312295 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.003 local terms energy: -140.786974 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -539.108029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965333 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.002 local terms energy: -148.041146 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -530.773589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511264 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -144.728 Base-Backbone interact. energy: 0.046 local terms energy: -144.640553 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -532.507633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952660 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.000 local terms energy: -149.012217 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.023301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359355 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.000 local terms energy: -166.639665 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.090 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -576.385373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741271 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -161.447031 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.290 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -572.952948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340906 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.010 local terms energy: -150.846160 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -569.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482982 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.003 local terms energy: -164.233759 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.642 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -562.660779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444998 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.006 local terms energy: -159.685142 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -544.053737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336648 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.308 local terms energy: -143.270442 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.564 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -552.560111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002412 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.002 local terms energy: -138.866073 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -528.825534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.825534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000938 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.001 local terms energy: -138.531960 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.726 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -541.028683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.028683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489925 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.027 local terms energy: -153.017206 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -510.199934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.199934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.001383 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.005 local terms energy: -127.111474 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -589.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623202 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.000 local terms energy: -161.846741 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.302 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -581.985411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172326 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.575 local terms energy: -152.716738 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.106 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -568.970701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582895 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.133811 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -565.380277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679578 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.000 local terms energy: -158.968437 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -563.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236060 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.010 local terms energy: -153.091898 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.315 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -528.433763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617721 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.029 local terms energy: -135.351819 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -541.893782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.893782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521623 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.002 local terms energy: -144.205406 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -47.180 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: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -537.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350891 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.020 local terms energy: -141.715592 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -532.037248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.037248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555098 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.167 local terms energy: -144.194170 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -526.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016466 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.016 local terms energy: -136.270362 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -585.877057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020871 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.004 local terms energy: -170.451283 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -50.734 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -580.309918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084278 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.003 local terms energy: -160.564142 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -577.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358217 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.001 local terms energy: -173.777003 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -561.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992687 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.003 local terms energy: -151.445491 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.565 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -558.765511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239094 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.412 local terms energy: -148.207401 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.994 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: 391 Temperature: 1.150000 Total energy: -547.115833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899584 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.654956 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -547.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524181 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.019 local terms energy: -156.959853 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -518.872593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146273 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.002 local terms energy: -145.547506 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -524.764645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965295 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.157 local terms energy: -137.062582 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -508.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328675 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.005 local terms energy: -130.974605 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -590.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347128 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.000 local terms energy: -165.652294 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -49.980 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -583.351522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608110 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.001 local terms energy: -169.396508 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.362 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -578.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704295 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.001 local terms energy: -170.339640 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.609 (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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -570.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489490 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.019 local terms energy: -150.699716 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.720 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -563.238865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398578 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.161 local terms energy: -158.584145 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 1.160 (S_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: 392 Temperature: 1.150000 Total energy: -557.996215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188099 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.044 local terms energy: -162.970081 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -533.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531908 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.015 local terms energy: -139.376701 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -529.315468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805118 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.246 local terms energy: -131.841228 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -538.427390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780958 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.001 local terms energy: -150.037414 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -531.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.492596 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.005 local terms energy: -131.758622 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.987 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -580.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652177 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.501019 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.236 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.743465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024517 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.000 local terms energy: -160.228346 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.378 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -573.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045685 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.001 local terms energy: -153.532467 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -569.720613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911471 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.002 local terms energy: -157.995110 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -563.580937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090788 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.000 local terms energy: -159.193293 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -555.672662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860724 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.118731 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.249 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.459254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137742 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.003 local terms energy: -155.197620 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -530.061586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378323 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.004 local terms energy: -134.124733 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -46.800 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -534.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905646 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.394 local terms energy: -143.136169 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -527.063583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.063583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606500 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.003 local terms energy: -136.410362 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -589.515426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795879 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.000 local terms energy: -170.518388 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -577.251877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812535 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.011 local terms energy: -161.408222 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.526 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -562.245769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134975 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.203 local terms energy: -158.953155 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -555.708799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078404 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.001 local terms energy: -147.796896 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -557.564548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795046 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.002 local terms energy: -154.431520 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -557.885119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524909 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.000 local terms energy: -156.049265 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -559.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153862 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.027 local terms energy: -156.484102 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -533.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.242871 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.239 local terms energy: -145.003275 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -525.885859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930267 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.424 local terms energy: -129.374879 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -49.425 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -528.596807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833518 (E_RNA) where: Base-Base interactions energy: -389.450 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.057 local terms energy: -139.326762 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -581.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598880 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.582 local terms energy: -160.224157 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -582.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524180 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.001 local terms energy: -164.775265 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -580.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883236 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -156.291 Base-Backbone interact. energy: 0.568 local terms energy: -166.037619 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -557.316118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800099 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.005 local terms energy: -139.627816 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.109 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -560.876221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972636 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.316 local terms energy: -147.942966 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.992569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750953 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.002 local terms energy: -159.358059 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -549.245123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803731 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.239 local terms energy: -151.276924 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.399 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -529.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194906 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -138.956 Base-Backbone interact. energy: 0.485 local terms energy: -141.674660 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -48.859 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -538.412937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079350 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.309 local terms energy: -137.025295 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.729 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -517.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.387534 (E_RNA) where: Base-Base interactions energy: -386.909 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.002 local terms energy: -131.476406 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -592.097899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414222 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.000 local terms energy: -166.474820 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.567 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -579.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450632 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.233992 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.918 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -572.643850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157308 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.041 local terms energy: -155.871352 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.746 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -563.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918549 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.164 local terms energy: -157.716993 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.844 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: 396 Temperature: 1.100000 Total energy: -562.943993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403692 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.972750 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -546.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777298 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.001 local terms energy: -144.425763 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.955 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -545.745861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912977 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.000 local terms energy: -155.412782 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -549.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588958 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.002 local terms energy: -133.950796 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -552.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153839 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.003 local terms energy: -147.917146 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -527.264821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395266 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.001 local terms energy: -148.123376 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -588.699245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841098 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.000 local terms energy: -164.076780 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.142 (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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -583.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212899 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.001 local terms energy: -159.988507 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.731433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882282 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -159.238498 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -48.972 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -567.595427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082858 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.010 local terms energy: -159.587501 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.264 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: 397 Temperature: 1.100000 Total energy: -561.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733836 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.157 local terms energy: -159.899119 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -548.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768682 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.001 local terms energy: -148.174176 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -556.697263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.697263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104661 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.006 local terms energy: -154.209463 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -542.149543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.867869 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.000 local terms energy: -141.129506 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -522.864256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.864256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237641 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.026 local terms energy: -123.116295 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -518.007464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577450 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.027 local terms energy: -138.350231 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -45.988 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -582.346239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614058 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.216 local terms energy: -162.678270 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -586.854378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915796 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.576997 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -577.467836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373749 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.006 local terms energy: -159.209157 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -559.019693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374891 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.000 local terms energy: -151.996423 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -557.956562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141886 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.005 local terms energy: -156.978137 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -561.355008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.770164 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.082 local terms energy: -160.562786 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.413 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -555.129585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335205 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.156 local terms energy: -154.466862 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -538.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961971 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.002 local terms energy: -142.119708 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -536.739140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769621 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.043 local terms energy: -142.185905 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -526.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452717 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.043 local terms energy: -138.889631 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -596.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308165 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.123 local terms energy: -169.666515 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.237 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -580.876052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947584 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.015 local terms energy: -156.652840 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.105 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -567.918148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424303 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.042 local terms energy: -153.751922 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -568.702539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276500 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.042 local terms energy: -161.277768 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -560.785671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267757 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.122 local terms energy: -153.575213 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -46.111 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: 399 Temperature: 1.150000 Total energy: -547.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246262 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.134 local terms energy: -154.854483 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -550.292205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.292205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662688 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.787 local terms energy: -145.334446 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -535.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.394713 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.068 local terms energy: -143.478867 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.942 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -555.016512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.376619 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.000 local terms energy: -153.304329 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043343 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.048 local terms energy: -120.976030 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -586.292567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858560 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.043 local terms energy: -167.797421 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.160 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -571.470832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823472 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.962807 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -576.010525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263242 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -160.792932 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -565.451736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979328 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.578 local terms energy: -154.998877 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.217 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -557.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438135 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -158.362 Base-Backbone interact. energy: 0.606 local terms energy: -143.840744 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -552.582919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819152 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.006700 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -546.636709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250750 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.682 local terms energy: -151.044206 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -549.564092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266421 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.108 local terms energy: -145.907296 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -49.695 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -527.732687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977234 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.402 local terms energy: -135.921887 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -512.814502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.251624 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.001 local terms energy: -138.479400 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.437 (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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -588.100328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475737 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.003 local terms energy: -164.401958 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.255 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -575.427161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764898 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.004 local terms energy: -158.459411 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.307 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -572.305418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671371 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.005 local terms energy: -160.425844 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -570.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703006 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.001 local terms energy: -160.612073 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.274 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -557.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441846 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.008 local terms energy: -145.414887 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -546.002954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481874 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.007 local terms energy: -154.634201 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -553.369466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703460 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.086125 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -536.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938881 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.003 local terms energy: -136.017467 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -540.565847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298236 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.006 local terms energy: -143.550898 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -507.006412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293666 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.246 local terms energy: -136.884230 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.713531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080793 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.003 local terms energy: -163.809491 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -52.597 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -578.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699711 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.019 local terms energy: -160.034584 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -571.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762659 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.002 local terms energy: -158.236288 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -53.108 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -572.840568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289556 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.002 local terms energy: -152.535688 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.957 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -554.174961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.551558 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.002 local terms energy: -145.525071 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.950 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -551.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492555 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.001 local terms energy: -149.478600 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -551.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828767 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.590 local terms energy: -145.832185 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -552.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171935 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.001 local terms energy: -151.085702 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -517.735518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934382 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.261 local terms energy: -133.719300 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -526.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868623 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.001 local terms energy: -146.960598 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -592.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622947 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.854 local terms energy: -169.764510 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.312 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -578.915764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098739 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -159.695 Base-Backbone interact. energy: 0.208 local terms energy: -162.465509 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -571.308373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459567 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.005 local terms energy: -162.864445 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -570.266148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733150 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.002 local terms energy: -164.971627 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -567.069349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.069349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466185 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.076 local terms energy: -158.612591 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -550.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785185 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -154.805 Base-Backbone interact. energy: 1.226 local terms energy: -150.961862 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -539.571289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012019 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.001 local terms energy: -136.862023 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.626 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -529.119316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711191 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.632 local terms energy: -153.182414 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -537.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315160 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.006 local terms energy: -149.788562 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -533.833350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.833350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715170 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.004 local terms energy: -145.040166 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -592.412682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655210 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.002 local terms energy: -176.141595 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -581.153175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649519 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.003 local terms energy: -163.909617 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -562.488038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182936 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.002 local terms energy: -153.860025 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -561.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306702 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.003 local terms energy: -148.242874 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -551.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118423 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.029 local terms energy: -147.083805 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -547.491443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.491443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538695 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.505 local terms energy: -148.975770 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -539.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297580 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.124 local terms energy: -140.452999 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -529.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734389 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.004 local terms energy: -128.651915 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -535.626287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281197 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.083 local terms energy: -154.812799 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -529.993505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422484 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.295 local terms energy: -137.265588 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -590.406410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.406410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766786 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.028 local terms energy: -173.115741 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.711 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -582.427898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546653 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -165.748967 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.516 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -564.704014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109207 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.003 local terms energy: -149.727589 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -571.972530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374458 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.000 local terms energy: -166.582770 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -563.296503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738132 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.579039 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.303 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524003 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.007 local terms energy: -138.871671 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -547.971522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777490 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.008 local terms energy: -145.902615 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.879243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083931 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.004 local terms energy: -150.110734 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -527.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045666 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.022 local terms energy: -134.783718 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -510.822645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.822645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190655 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.015 local terms energy: -135.390157 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -592.113764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413801 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.001 local terms energy: -171.246134 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.727 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -582.305634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554165 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.009 local terms energy: -169.913540 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -571.749649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111641 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.003 local terms energy: -158.823719 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -558.664437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147700 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.002 local terms energy: -163.247424 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -569.679772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000790 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.124 local terms energy: -157.074176 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -538.898106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484479 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.001 local terms energy: -150.193831 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -547.985306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384615 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.001 local terms energy: -147.267254 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.904 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -542.707470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597411 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.001 local terms energy: -148.295667 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.143 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -522.429184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976151 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.838 local terms energy: -139.417169 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -46.457 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -533.883069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.058569 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.125 local terms energy: -137.422718 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.982 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -585.240341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567239 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.000 local terms energy: -160.810200 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -584.525439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628337 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.010 local terms energy: -167.486409 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -574.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.318221 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.996305 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -552.581300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055803 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -148.489 Base-Backbone interact. energy: 2.966 local terms energy: -153.135456 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.138 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.853699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832716 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.001 local terms energy: -157.366063 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -555.354608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057854 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.001 local terms energy: -151.270805 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.109 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: 407 Temperature: 1.200000 Total energy: -561.997276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591308 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.001 local terms energy: -155.253077 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.754 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -543.360789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871384 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.000 local terms energy: -157.774484 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -528.317178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648395 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.004 local terms energy: -134.841995 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -45.423 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -511.621231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220455 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.004 local terms energy: -127.979007 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -45.118 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -586.001302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245134 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.123 local terms energy: -160.023662 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -579.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046830 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -164.615 Base-Backbone interact. energy: 0.022 local terms energy: -165.031127 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.402 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -570.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220308 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.041 local terms energy: -161.561097 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -553.348361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378635 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.044 local terms energy: -140.186414 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -562.935660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980636 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.003 local terms energy: -157.953537 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -49.902 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -543.098801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686446 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.004 local terms energy: -144.371020 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -555.212892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447413 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.000 local terms energy: -150.053161 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -533.362183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.934205 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.413 local terms energy: -137.812687 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.453 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -522.117264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.117264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105806 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.007 local terms energy: -139.973846 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -519.847635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.847635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168713 (E_RNA) where: Base-Base interactions energy: -382.808 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.014 local terms energy: -137.346161 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -585.464211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153248 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.338 local terms energy: -163.879514 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.127 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -581.922956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069545 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.280 local terms energy: -166.561264 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -572.049338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094235 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.007 local terms energy: -155.424253 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -570.720241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448781 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.198 local terms energy: -160.275372 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -556.637344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267094 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.295 local terms energy: -149.178866 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -555.654141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967332 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.001 local terms energy: -149.599460 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -51.827 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -534.853766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.853766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948954 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.131 local terms energy: -141.319155 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.715 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -541.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320115 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.159 local terms energy: -150.243046 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -529.047762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.154890 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.214 local terms energy: -133.630879 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -522.110823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040743 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.009 local terms energy: -139.997285 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -590.924823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315157 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -166.649683 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -581.470669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734752 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -166.033760 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.416 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -573.350330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648511 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.280 local terms energy: -168.952173 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -574.259776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677896 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.156 local terms energy: -165.503397 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -551.333684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577274 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.002 local terms energy: -150.461349 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.390 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -549.294793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984070 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.487 local terms energy: -154.462504 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.271 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -539.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.170668 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.004 local terms energy: -147.519764 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -535.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644771 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.148 local terms energy: -148.189274 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -46.829 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.908857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307376 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.356 local terms energy: -140.914345 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.052 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -518.884727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603501 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.344 local terms energy: -133.132252 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -590.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218889 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.289 local terms energy: -166.066303 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -591.521246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582025 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.001 local terms energy: -169.909417 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.061 (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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -572.970513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119532 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.025 local terms energy: -159.314224 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898923 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -160.056730 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.490 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -557.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959487 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.002 local terms energy: -149.698037 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.523 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517204 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.588 local terms energy: -151.809134 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.083 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -542.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256337 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.252 local terms energy: -148.913221 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -545.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819960 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.287 local terms energy: -146.363552 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -529.959602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.959602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947294 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.003 local terms energy: -144.765605 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -521.736632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.736632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.242873 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.012212 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -586.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.826023 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.117 local terms energy: -165.885370 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.253565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430402 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.003 local terms energy: -164.639419 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.905 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -582.641527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757090 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.125042 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -51.622 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -572.170666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340873 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -156.808458 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.966 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -555.167910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397746 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.006 local terms energy: -158.698361 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -551.110560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449757 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.002 local terms energy: -149.416058 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -550.672792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863024 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.007 local terms energy: -147.421961 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -549.451034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879210 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.044 local terms energy: -149.406598 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.302 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -522.776658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278755 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.057 local terms energy: -132.849654 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -510.797167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929684 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.046 local terms energy: -134.197075 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -586.072426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205334 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -165.253303 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.133 (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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -586.114887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394805 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -161.977905 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -575.090478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208886 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.291 local terms energy: -160.636405 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.071 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -573.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955596 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.002 local terms energy: -151.010258 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.138 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -556.135171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714806 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.015 local terms energy: -158.787277 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.807 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -550.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659731 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.003 local terms energy: -148.582507 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -549.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884765 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.075 local terms energy: -140.561515 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -48.225 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: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -537.738004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180773 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.006 local terms energy: -146.576685 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.337 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -518.173508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.173508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255400 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.006 local terms energy: -138.176343 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -519.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458269 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -150.748 Base-Backbone interact. energy: 0.229 local terms energy: -131.984715 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -584.354066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920894 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.007 local terms energy: -171.295763 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.037 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -577.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450687 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.003 local terms energy: -160.511031 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -52.079 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -573.968295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619799 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.008 local terms energy: -159.477313 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.620 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -565.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538786 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -156.787 Base-Backbone interact. energy: 0.053 local terms energy: -158.043657 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.063686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212331 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.159 local terms energy: -162.757493 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.182 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -557.940313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405367 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.067161 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.936 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -537.152598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.152598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547760 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.008 local terms energy: -144.270850 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -546.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496566 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.241 local terms energy: -146.272151 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -548.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548949 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.632 local terms energy: -141.532047 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -517.453423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554931 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.003 local terms energy: -129.337332 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -586.556443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693490 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.293 local terms energy: -165.100245 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.883 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -579.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946648 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.003 local terms energy: -162.094419 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -578.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864817 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.589 local terms energy: -166.144981 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.958 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -558.907105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434282 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.002 local terms energy: -158.488627 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -559.257042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471768 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.299 local terms energy: -147.009886 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.386 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -542.367103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714427 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.002 local terms energy: -132.360523 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -549.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110500 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.164 local terms energy: -148.450764 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -522.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608964 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.621 local terms energy: -134.601620 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -529.796915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039611 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.052 local terms energy: -143.222532 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -49.424 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -520.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195172 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -150.289 Base-Backbone interact. energy: -1.007 local terms energy: -130.573949 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.548 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -591.938596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984015 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.838171 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -573.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234317 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.004 local terms energy: -157.043653 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -568.315553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940474 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.027 local terms energy: -153.457438 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.879 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -567.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626292 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.003 local terms energy: -153.154049 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -550.129679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500988 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.014 local terms energy: -156.879905 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -554.373627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434248 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.001 local terms energy: -147.776088 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -535.537998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111282 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.003 local terms energy: -145.755786 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.169 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -521.043518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.043518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820811 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.008 local terms energy: -119.697728 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -531.645683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416463 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.002 local terms energy: -141.325031 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -529.481186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.481186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708065 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.003 local terms energy: -133.896083 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -592.071764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208595 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.000 local terms energy: -168.722940 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.277 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -585.391110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585651 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -159.832655 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.354 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -564.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919229 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.040 local terms energy: -158.163401 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -567.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058843 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.222 local terms energy: -148.457009 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -559.755198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162908 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.004 local terms energy: -160.096270 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.550 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: 417 Temperature: 1.150000 Total energy: -552.747142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039833 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.182821 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.293 (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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -540.679790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.679790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040267 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.042 local terms energy: -135.276559 where: bonds (distance) C4'-P energy: -3.444 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -532.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416740 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -153.116 Base-Backbone interact. energy: 1.420 local terms energy: -141.609364 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -509.742980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.742980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.967904 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.622 local terms energy: -128.015301 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -541.965095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350246 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.042 local terms energy: -141.163495 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -587.532638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053146 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.160579 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401423 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.293 local terms energy: -167.745675 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.018 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -572.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092682 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.000 local terms energy: -164.360053 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -565.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030403 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.009 local terms energy: -153.860925 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.460309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939592 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.003 local terms energy: -151.786259 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -554.548168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.548168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.868894 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.212 local terms energy: -145.496930 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -550.387435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936988 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.001 local terms energy: -148.136792 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -533.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135887 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.003 local terms energy: -138.997417 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -542.645552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565984 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.001 local terms energy: -147.245756 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.538 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -522.778606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462453 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.002 local terms energy: -134.767233 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -588.603239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.603239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887101 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.996698 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -581.811035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515336 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -159.145350 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.487 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774299 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.002 local terms energy: -161.845153 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -556.286771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.654022 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.004 local terms energy: -151.765508 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -556.482115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002892 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.010 local terms energy: -151.409132 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -556.278652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039971 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.003 local terms energy: -162.257258 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -552.093043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607159 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.000 local terms energy: -155.860876 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826285 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.066 local terms energy: -155.454411 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -537.202137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806753 (E_RNA) where: Base-Base interactions energy: -398.713 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.004 local terms energy: -139.089186 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -518.190897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846805 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.001 local terms energy: -139.587706 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -590.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604283 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.129 local terms energy: -170.259876 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -580.169102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304999 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.291 local terms energy: -161.906506 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.940 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -566.470074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100186 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.015 local terms energy: -166.032178 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -565.149025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467499 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.086 local terms energy: -162.003667 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -563.437560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561750 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.002 local terms energy: -150.410473 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -551.392280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780323 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.000 local terms energy: -148.934971 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -552.368422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724737 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.002 local terms energy: -146.829676 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.171 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -543.376374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799982 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.000 local terms energy: -150.687879 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.097 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -528.700075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847612 (E_RNA) where: Base-Base interactions energy: -388.269 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.003 local terms energy: -141.575940 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -525.425802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090893 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.005 local terms energy: -142.228823 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -51.093 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -593.880617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047416 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.056 local terms energy: -166.722238 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -576.190097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674080 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -150.834804 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -572.401227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960178 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.045 local terms energy: -152.287545 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -574.273749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660599 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.006 local terms energy: -160.088616 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -558.959795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185613 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.001 local terms energy: -154.029288 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.203 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -547.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562244 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.004 local terms energy: -149.228000 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -543.982785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240310 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -150.078 Base-Backbone interact. energy: 1.307 local terms energy: -144.598680 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.097 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -551.605000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011098 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.213 local terms energy: -146.043259 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -525.470618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.470618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964336 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.217 local terms energy: -135.444649 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -537.849023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493497 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.390 local terms energy: -145.255152 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.833 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -588.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849365 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.000 local terms energy: -167.630118 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -578.977071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286913 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.001 local terms energy: -158.104229 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -571.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396779 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.005 local terms energy: -159.054134 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.325 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: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -572.674432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870365 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.002 local terms energy: -147.783617 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.649 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -560.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263265 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.218 local terms energy: -153.785646 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -548.143885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.587366 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.006 local terms energy: -149.732832 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -551.624825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372248 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.041 local terms energy: -147.700051 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -534.608486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781734 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -154.236 Base-Backbone interact. energy: 0.474 local terms energy: -136.875909 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -48.068 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -522.700157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.700157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074870 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.161 local terms energy: -127.667086 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -517.790705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749081 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.001 local terms energy: -125.679059 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -587.972669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.972669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085775 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.457921 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.506 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -575.586015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880616 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.001 local terms energy: -162.974511 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -52.508 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -571.183989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468188 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -158.932123 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.259 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.946060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250447 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.004 local terms energy: -163.138424 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.352 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -562.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802818 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.609 local terms energy: -157.451665 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -551.195668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467368 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.522 local terms energy: -148.927441 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.859 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -532.871237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248105 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.015 local terms energy: -138.792145 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -510.397964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052851 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.015 local terms energy: -136.756979 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -518.972797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992931 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.596 local terms energy: -131.246554 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -528.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698096 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.002 local terms energy: -142.792741 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -589.155051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207756 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.002 local terms energy: -156.892649 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -580.802880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473643 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.574 local terms energy: -163.645818 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -574.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031038 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.125 local terms energy: -156.823717 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -561.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791144 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.018 local terms energy: -156.602437 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -568.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532185 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.289 local terms energy: -158.055696 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.983 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: 424 Temperature: 1.150000 Total energy: -558.546246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695668 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -152.094 Base-Backbone interact. energy: 1.476 local terms energy: -159.145883 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -531.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220343 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.003 local terms energy: -130.568407 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -512.289332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.441641 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.004 local terms energy: -127.546120 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.059243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892525 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.000 local terms energy: -147.553411 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -518.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.916591 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -139.300 Base-Backbone interact. energy: -1.094 local terms energy: -137.843565 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -43.244 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -587.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387860 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.000 local terms energy: -166.847056 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -577.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344162 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.004 local terms energy: -160.162339 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.950 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -576.572763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832279 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.195238 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.260 (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: 425 Temperature: 1.050000 Total energy: -570.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710108 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.002 local terms energy: -159.708284 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -51.750 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -565.915734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038588 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.012 local terms energy: -157.010447 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -544.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230343 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.001 local terms energy: -142.542454 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -557.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541192 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.291 local terms energy: -159.026173 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -539.065639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704470 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.006 local terms energy: -145.013128 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -506.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689857 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.005 local terms energy: -119.154332 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -519.168102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789709 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.038 local terms energy: -129.797485 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -588.877470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167263 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.003 local terms energy: -166.623337 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -578.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031397 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.252 local terms energy: -162.490224 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.234 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -576.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372737 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.138 local terms energy: -155.406406 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -575.018430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394401 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.042 local terms energy: -164.337460 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -556.703449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000504 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.003 local terms energy: -148.359404 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -542.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021906 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.160 local terms energy: -144.475403 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.177 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.533830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068025 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.002 local terms energy: -140.992296 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -543.553148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.553148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722408 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.032 local terms energy: -151.507569 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -517.712664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.535124 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -139.165 Base-Backbone interact. energy: 0.111 local terms energy: -134.383142 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -511.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389545 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.038 local terms energy: -127.545662 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -46.293 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -586.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445754 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.122 local terms energy: -167.860669 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -572.258844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382581 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.294 local terms energy: -156.413964 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -578.901262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029279 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.240 local terms energy: -156.198224 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.338 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -561.859039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225884 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.001 local terms energy: -148.065032 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -552.107536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089581 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.224 local terms energy: -157.179884 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -552.786623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152770 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.008 local terms energy: -146.708627 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -533.817107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206983 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.005 local terms energy: -144.165222 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -520.852577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246180 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.009 local terms energy: -142.004265 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -535.550929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654522 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.571 local terms energy: -153.272609 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.712 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -517.269444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.269444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.464742 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.001 local terms energy: -121.043072 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -585.200278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342680 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.289 local terms energy: -165.645574 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.068 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -586.132227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377970 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.001 local terms energy: -164.866811 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -576.154827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523297 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.478 local terms energy: -156.900786 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -564.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869858 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.084 local terms energy: -152.593820 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -563.948921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243025 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -155.487770 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -540.274741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854161 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.709197 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -545.424502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886870 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.022 local terms energy: -154.207313 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.527 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -541.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348094 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.206 local terms energy: -137.917338 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -538.033249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595954 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -153.816 Base-Backbone interact. energy: 1.248 local terms energy: -143.700390 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -536.301034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737007 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.003 local terms energy: -144.300103 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.463 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -582.715214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943199 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.002 local terms energy: -155.182184 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.984 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -576.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522520 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.282 local terms energy: -161.104017 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.787 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: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -571.899136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043693 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.645801 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -569.295543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638473 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -158.458714 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -563.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416711 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.042 local terms energy: -154.293398 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.350 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -548.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786168 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.069 local terms energy: -149.253123 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -538.098805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518082 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.315 local terms energy: -139.201595 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -529.047073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426436 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.401 local terms energy: -147.762116 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -521.207575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.871195 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.167 local terms energy: -125.986436 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -531.803499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.318494 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.003 local terms energy: -144.260909 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -590.648141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825349 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.000 local terms energy: -171.602344 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -580.677648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365712 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.044363 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.889 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -583.816377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024463 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.123 local terms energy: -163.323891 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.300 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -561.092290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247642 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -155.860473 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -547.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688670 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.044 local terms energy: -139.776885 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -552.290268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454840 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.004 local terms energy: -156.523549 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -541.000552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140845 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.000 local terms energy: -159.802503 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -536.961953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.961953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527146 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.003 local terms energy: -141.321454 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -539.019102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404707 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.002 local terms energy: -149.462720 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -518.446130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.827890 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.007 local terms energy: -137.899316 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -590.847020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079678 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -170.448557 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -573.363404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461365 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.001 local terms energy: -151.985342 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.583 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -577.356554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480602 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.001 local terms energy: -162.020977 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.696 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -557.798113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347268 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.047 local terms energy: -149.283209 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.468 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -558.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270375 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.002 local terms energy: -147.965535 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -544.342078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060841 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.002 local terms energy: -132.401302 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -554.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720342 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.294 local terms energy: -144.791853 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -537.540519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071162 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -138.991941 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -516.087481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649569 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.047 local terms energy: -129.691170 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -509.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.972538 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.021 local terms energy: -138.272042 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -592.384228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781580 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.240 local terms energy: -166.961901 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.257 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -576.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958142 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.042 local terms energy: -160.734275 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -577.351598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566769 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.005 local terms energy: -160.007410 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -575.256701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025145 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.002 local terms energy: -157.488796 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -554.909252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419451 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -134.135043 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -548.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.607559 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.003 local terms energy: -147.507787 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.326 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -546.232532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943337 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.015 local terms energy: -152.555897 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -533.903029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351569 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.241 local terms energy: -161.345622 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -523.357331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266004 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -146.316 Base-Backbone interact. energy: 1.603 local terms energy: -136.604450 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -45.840 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -519.096393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.096393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.468890 (E_RNA) where: Base-Base interactions energy: -388.148 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.028 local terms energy: -131.555433 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.763962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001558 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.001 local terms energy: -167.924397 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -581.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444751 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.755175 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -578.443430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.443430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680418 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.000 local terms energy: -159.528606 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -564.646047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087243 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.003 local terms energy: -154.072265 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.175 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.391049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498362 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.282515 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -551.701155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971614 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.002 local terms energy: -143.621832 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -542.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807742 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.576 local terms energy: -141.500270 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -524.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545753 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.240 local terms energy: -143.547191 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -531.656738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209014 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.003 local terms energy: -140.774115 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -504.001132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611124 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.027 local terms energy: -129.553225 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -589.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024284 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.577 local terms energy: -158.700780 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -582.016292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111444 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.003 local terms energy: -159.819981 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -572.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762884 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.022 local terms energy: -164.271018 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.405 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -566.776426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933870 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.004 local terms energy: -162.139210 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -556.783666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058125 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.963031 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -44.945 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -548.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842704 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.024 local terms energy: -145.254508 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.681 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -526.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769864 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.592 local terms energy: -135.828075 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -514.287639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830588 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -142.681 Base-Backbone interact. energy: 0.652 local terms energy: -143.755014 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -520.440019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.440019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073732 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.475043 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -48.643 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -531.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684885 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.003 local terms energy: -135.701038 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -591.113128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372929 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.002 local terms energy: -168.916600 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -581.337832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830131 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -166.682464 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -572.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198058 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.315 local terms energy: -165.521383 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -565.677912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110114 (E_RNA) where: Base-Base interactions energy: -415.596 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -150.513581 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.382 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -560.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294613 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.008 local terms energy: -155.417878 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -543.591028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.906532 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.008 local terms energy: -145.110053 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.877 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -529.510537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.748863 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.025 local terms energy: -130.471055 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -530.864561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498959 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.006 local terms energy: -132.831468 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -521.602383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405158 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.044 local terms energy: -140.964072 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -527.965050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151532 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.005 local terms energy: -135.968858 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -581.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650802 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.010 local terms energy: -162.330632 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.461 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -578.036429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440695 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.203 local terms energy: -161.539111 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.437 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -578.204567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693603 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.002 local terms energy: -163.184744 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -560.452667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574966 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.238 local terms energy: -154.220082 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -560.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006559 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.002 local terms energy: -155.566291 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.249373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472017 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.226433 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -537.904705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384708 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.020 local terms energy: -145.317017 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -524.522942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.522942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216266 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.488 local terms energy: -131.451819 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -534.468411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.193451 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.002 local terms energy: -146.306346 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -518.815335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741899 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -133.650 Base-Backbone interact. energy: 1.038 local terms energy: -133.974101 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -44.087 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -594.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729020 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.001 local terms energy: -170.277867 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -576.482291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795897 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -157.327 Base-Backbone interact. energy: 0.431 local terms energy: -160.869904 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -50.318 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -572.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963536 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.012 local terms energy: -160.783318 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.332 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -556.807214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415354 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -153.032561 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -548.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095995 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.006 local terms energy: -145.790198 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -545.546767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918719 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.002 local terms energy: -144.811740 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.966 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: 437 Temperature: 1.200000 Total energy: -539.342211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428950 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.001 local terms energy: -140.758503 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -544.058605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219773 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.001 local terms energy: -136.624901 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -511.979425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.321297 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.010 local terms energy: -129.330869 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -43.515 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -511.904127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.392875 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.580 local terms energy: -127.599515 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -580.334319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483621 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.010 local terms energy: -159.182440 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.149 (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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -574.443077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575202 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.008 local terms energy: -159.333411 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -51.737 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -568.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081349 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.005 local terms energy: -159.376867 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.333 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -555.269782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524935 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.044 local terms energy: -154.199728 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -565.924433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485075 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.126621 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -538.364769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506144 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.007 local terms energy: -148.413898 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -538.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658641 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.042 local terms energy: -139.845052 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -542.953996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371767 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.002 local terms energy: -148.886916 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -532.529045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161030 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.002 local terms energy: -140.215190 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -512.842856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524698 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.623 local terms energy: -121.781869 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -9.820 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -44.736 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -583.207595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603279 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.003 local terms energy: -158.385406 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -576.252009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.252009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481912 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.003 local terms energy: -165.029189 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -570.925110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220897 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.011 local terms energy: -158.581080 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.197 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -556.040519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564220 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.003 local terms energy: -149.439289 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -557.372663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688505 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.007 local terms energy: -162.161723 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -550.559649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123257 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.215 local terms energy: -150.354814 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -528.312895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227964 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.022 local terms energy: -138.144808 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -544.235195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596561 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.001 local terms energy: -143.094571 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -520.625962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988063 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.044 local terms energy: -132.158213 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -520.241465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808162 (E_RNA) where: Base-Base interactions energy: -380.006 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.002 local terms energy: -141.799986 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -592.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024471 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.001 local terms energy: -169.305384 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -568.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215495 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.001 local terms energy: -149.403880 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.980 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -570.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206993 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -156.953194 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -563.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037936 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.012 local terms energy: -149.882814 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -51.113 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.729385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856813 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.712830 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.695 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -554.894991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441527 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.014 local terms energy: -154.531423 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -540.848569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.410956 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.011 local terms energy: -144.337185 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.562 (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: 440 Temperature: 1.250000 Total energy: -523.764366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.178591 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.207 local terms energy: -133.711839 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -45.986 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -540.150633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.150633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480420 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.022 local terms energy: -147.040083 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.280 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -526.518051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051943 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.005 local terms energy: -140.720442 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.137 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -580.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256985 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.003 local terms energy: -165.374114 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -575.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290603 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -156.408762 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.167 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -569.837131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345550 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.122 local terms energy: -160.462234 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.362545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749518 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.002 local terms energy: -160.697239 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -549.174785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445308 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.071 local terms energy: -155.831613 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -547.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074337 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.176 local terms energy: -150.104774 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -541.513405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052350 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.157 local terms energy: -147.679308 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.539 (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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -537.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.877260 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.002 local terms energy: -139.071851 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -530.425733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103234 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.174 local terms energy: -135.440327 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -520.827065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374753 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.165 local terms energy: -141.214930 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.110 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -583.554957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865498 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.012375 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -579.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628575 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.796512 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.875 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.431279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834842 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.000 local terms energy: -171.585819 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -561.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241188 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.320 local terms energy: -154.207135 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.731 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -553.471435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973800 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.002 local terms energy: -149.950518 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.229 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -558.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483195 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.019 local terms energy: -152.059230 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.587 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -553.734286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583647 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.641 local terms energy: -144.643079 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -533.826226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198828 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.004 local terms energy: -147.845789 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.048 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -536.612379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961381 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.001 local terms energy: -143.446566 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -48.206 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -523.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777060 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.189 local terms energy: -141.055033 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -582.447420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711926 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.002 local terms energy: -163.784190 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -577.775082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343355 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.000 local terms energy: -150.960597 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -581.396712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473413 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.239 local terms energy: -162.850832 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -568.112216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399034 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.004 local terms energy: -159.721503 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -569.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394151 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.936530 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -548.859214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287837 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.042 local terms energy: -151.243851 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -547.164904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734038 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.001 local terms energy: -143.677084 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -535.112783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562961 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.017 local terms energy: -132.046833 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -529.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377498 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.310 local terms energy: -140.827080 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -510.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921953 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.004 local terms energy: -140.708651 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -586.041716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324351 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.003 local terms energy: -154.895486 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -576.823421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056618 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.030 local terms energy: -161.836668 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -575.976317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494088 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.240 local terms energy: -160.831537 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -564.996999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480586 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.174890 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -556.638003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.066700 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.000 local terms energy: -151.355151 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -564.338002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255915 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.295 local terms energy: -152.521432 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -533.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587079 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.108 local terms energy: -147.463319 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -539.855050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661821 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.002 local terms energy: -145.866326 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -503.894507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.894507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311705 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.200 local terms energy: -120.149091 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -513.622005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113327 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.296 local terms energy: -119.564712 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -588.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950533 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.001 local terms energy: -161.173190 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -577.931329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065333 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.002 local terms energy: -161.127270 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -566.303267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419078 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.134 local terms energy: -153.859789 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -45.886 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -573.622777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.622777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944814 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.002 local terms energy: -151.310394 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.020 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -567.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221070 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.005 local terms energy: -155.837116 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -572.050171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386574 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.543464 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -556.356370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516112 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -159.202 Base-Backbone interact. energy: 0.207 local terms energy: -142.511028 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -528.828553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.610688 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -144.331 Base-Backbone interact. energy: 0.218 local terms energy: -148.473353 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.206 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: 445 Temperature: 1.300000 Total energy: -499.262825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.262825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.550696 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.575 local terms energy: -126.887823 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -45.808 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -499.558657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.628899 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -139.386 Base-Backbone interact. energy: 0.157 local terms energy: -123.281434 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.542 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -586.462695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765120 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.123 local terms energy: -165.359681 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.497 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -586.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887905 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.001 local terms energy: -174.255530 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -575.726591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008035 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.004 local terms energy: -161.444129 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.993 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: 446 Temperature: 1.050000 Total energy: -568.700917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450694 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.124 local terms energy: -158.337345 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.036 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -556.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664815 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.000 local terms energy: -149.782647 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.146 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -554.856368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482392 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.001 local terms energy: -149.997360 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -548.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710304 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.003 local terms energy: -140.679702 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -49.868 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -540.817386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074515 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.245 local terms energy: -142.727410 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -526.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.783628 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.003 local terms energy: -151.536330 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -492.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.223387 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.013 local terms energy: -130.881988 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -47.017 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -581.166934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302869 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.004 local terms energy: -164.355540 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.767 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -587.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647876 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.001 local terms energy: -170.526005 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.773 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -582.760929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235223 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.217 local terms energy: -171.451413 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -559.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488437 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.042 local terms energy: -151.190157 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -554.364229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872626 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.004 local terms energy: -155.306844 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.948 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -550.131849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711713 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.158 local terms energy: -149.077842 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -546.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887888 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.600 local terms energy: -142.195423 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -47.496 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -533.186533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733789 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.122 local terms energy: -145.980322 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -532.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144266 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.007 local terms energy: -131.833708 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -480.470700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.470700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591823 (E_RNA) where: Base-Base interactions energy: -349.004 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.002 local terms energy: -133.585555 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -44.197 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -585.320261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829903 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.002 local terms energy: -163.869548 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -585.761731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803230 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -162.672611 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -572.836520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016306 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.004 local terms energy: -154.343853 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -564.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533652 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.000 local terms energy: -161.155048 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -553.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038764 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.011 local terms energy: -156.287863 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.454 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -560.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620764 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.401 local terms energy: -145.937321 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.635 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: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -556.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091655 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.001 local terms energy: -156.502595 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -534.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964087 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.289 local terms energy: -148.179108 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533251 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -135.876 Base-Backbone interact. energy: -1.189 local terms energy: -124.913956 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -43.762 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -522.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027747 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.016 local terms energy: -142.422364 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -582.240126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982467 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.123 local terms energy: -165.880970 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.742 (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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -576.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330732 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.122 local terms energy: -169.451379 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -564.389447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587470 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.334 local terms energy: -157.833945 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -563.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135603 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.003 local terms energy: -153.252480 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -555.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621986 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.001 local terms energy: -148.519730 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487884 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -161.008 Base-Backbone interact. energy: 0.230 local terms energy: -152.508194 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -51.860 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -548.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815591 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.005 local terms energy: -143.902700 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -530.713791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332325 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.019 local terms energy: -141.719337 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.720 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -485.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829280 (E_RNA) where: Base-Base interactions energy: -355.196 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.009 local terms energy: -131.624682 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -540.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448425 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.163 local terms energy: -141.132990 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -583.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759841 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.005 local terms energy: -162.463930 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -580.439139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792758 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -164.863846 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -570.412207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709696 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.835234 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -563.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863039 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.002 local terms energy: -148.872695 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -50.090 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -555.910483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997754 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.002 local terms energy: -145.010063 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -545.808252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391570 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.008 local terms energy: -151.116213 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -539.415680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508870 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.005 local terms energy: -136.042883 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -545.111705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630189 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.296 local terms energy: -145.380780 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.505 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -526.338199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.671092 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.001 local terms energy: -133.464857 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.741 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -497.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824299 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.027 local terms energy: -122.162935 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -41.142 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -584.356140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561357 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.002 local terms energy: -162.843124 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -578.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418033 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.157 local terms energy: -160.832720 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -573.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002711 (E_RNA) where: Base-Base interactions energy: -416.198 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.804570 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -563.691497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871520 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -146.863173 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -564.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008742 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.042 local terms energy: -156.540107 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -554.935417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407917 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.002 local terms energy: -157.381674 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.110 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -540.404569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008866 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.163 local terms energy: -145.995467 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -531.750270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.931345 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.063 local terms energy: -138.641879 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -530.216724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743304 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.049 local terms energy: -145.811017 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -488.485347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449145 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.006 local terms energy: -136.773097 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -582.817231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941835 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.007 local terms energy: -162.472875 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -575.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468254 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.000 local terms energy: -153.707292 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -570.015602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597024 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.280 local terms energy: -155.585033 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -567.479145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742685 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.002 local terms energy: -164.083885 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -49.789 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -559.077413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479924 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.211 local terms energy: -161.308935 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.824 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -548.319320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796612 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.179 local terms energy: -145.195486 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.182661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404194 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.855 local terms energy: -140.473776 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -549.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540811 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.001 local terms energy: -142.974384 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -537.265710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.265710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450062 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.003 local terms energy: -140.382242 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -501.575217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961802 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.158 local terms energy: -129.233127 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.273145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486101 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.010 local terms energy: -172.033392 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -580.917030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.917030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090793 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.002 local terms energy: -169.622088 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.524 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -561.939310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.585339 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.411093 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -565.953191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433974 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.003 local terms energy: -163.395829 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.146 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -569.130057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045794 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.082 local terms energy: -159.558200 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -546.926703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206777 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.166 local terms energy: -147.673859 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -539.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.945866 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.282 local terms energy: -138.526138 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -548.624624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069704 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.125 local terms energy: -146.928808 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -535.043100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980750 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.003 local terms energy: -137.515657 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -516.649467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.649467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057823 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.015 local terms energy: -126.946614 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -48.646 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -576.726710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201475 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.233 local terms energy: -161.404064 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.811 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -589.265839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661388 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.001 local terms energy: -163.668567 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -572.086519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166698 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.005 local terms energy: -156.963994 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -548.697502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739765 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.025 local terms energy: -146.747405 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.813 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -552.298811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671150 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.006 local terms energy: -145.965085 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -558.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565198 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.008 local terms energy: -150.321491 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.683 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -545.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743200 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.002 local terms energy: -143.950051 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -530.047192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671741 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.281 local terms energy: -139.534108 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -526.437951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086324 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.001 local terms energy: -133.068969 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -48.692 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -518.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324511 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.002 local terms energy: -137.384129 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -46.848 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -579.513224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635273 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.294 local terms energy: -154.076119 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.554 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -587.951938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.951938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308320 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.042 local terms energy: -161.294283 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -52.267 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -567.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089167 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.003 local terms energy: -160.857888 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -553.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967790 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.243 local terms energy: -140.731799 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -557.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585422 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.028 local terms energy: -150.080296 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.322 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -557.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504075 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.006 local terms energy: -157.346003 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -541.157811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912142 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.001 local terms energy: -146.794252 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.160 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -537.787810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306828 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.581 local terms energy: -145.465799 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.829 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -529.746457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.077213 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.001 local terms energy: -141.366896 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -501.879184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453741 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.605 local terms energy: -134.426298 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -589.982443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143309 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -169.263753 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -575.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282676 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.000 local terms energy: -163.743403 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -554.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005499 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.008 local terms energy: -151.717944 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -571.684532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808153 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.004 local terms energy: -162.494738 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -558.239134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376855 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.001 local terms energy: -145.578060 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.786 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -550.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961479 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.325 local terms energy: -145.777126 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.744 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -548.333945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.999702 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.001 local terms energy: -147.921340 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -524.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.079697 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.001 local terms energy: -131.327072 where: bonds (distance) C4'-P energy: -6.316 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -529.300828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.754906 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.412 local terms energy: -147.573129 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -513.108502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007250 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -141.524 Base-Backbone interact. energy: 1.614 local terms energy: -143.846081 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -584.134782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443686 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.948945 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -570.617171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841276 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.007 local terms energy: -156.793385 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -571.762744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034406 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.432 local terms energy: -159.761476 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.424 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -568.480331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547420 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.001 local terms energy: -154.433698 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -566.369966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568456 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.044 local terms energy: -165.216185 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -557.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733508 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.003 local terms energy: -158.821589 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -541.382873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665064 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.123 local terms energy: -151.625086 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.188 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -549.296406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.296406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720630 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.633 local terms energy: -150.156033 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -534.162396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.471768 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.101 local terms energy: -134.378421 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -513.474131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506568 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.002 local terms energy: -136.736180 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -584.215515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789199 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.004 local terms energy: -170.632772 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.972 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -578.344703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521085 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.845431 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.794 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -574.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358858 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.041 local terms energy: -160.412352 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -46.618 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -566.315356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547441 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.429 local terms energy: -146.117092 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -560.374002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760756 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.002 local terms energy: -155.262873 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -51.513 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -551.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112400 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.007 local terms energy: -155.309824 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -550.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229467 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.042 local terms energy: -153.180130 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -544.158951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.158951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336688 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.042 local terms energy: -147.848400 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -518.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128193 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.006 local terms energy: -127.033890 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -500.049423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668305 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.020 local terms energy: -117.812890 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -584.992100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432420 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.060 local terms energy: -161.545964 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -575.807821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027286 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.002 local terms energy: -163.433622 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.957 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -577.478892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613030 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.001 local terms energy: -152.631105 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -572.045450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377785 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.818893 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.347 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -562.073502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392788 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.577 local terms energy: -153.329549 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.165 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -561.146459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520790 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.001 local terms energy: -149.693220 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.523 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -553.205315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482458 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.013 local terms energy: -144.509896 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.427 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -548.287924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.287924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879358 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.300461 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -535.301326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914974 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.003 local terms energy: -139.423615 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -523.264530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938111 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.005 local terms energy: -137.827730 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.674 (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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -590.604080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037241 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -167.556494 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -53.056 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -580.423331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565946 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.086 local terms energy: -158.264484 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -575.002943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477411 (E_RNA) where: Base-Base interactions energy: -415.290 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.044 local terms energy: -160.224288 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -564.586040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766129 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.010 local terms energy: -158.429678 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -565.369104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676326 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -155.721236 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -53.388 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -560.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221996 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -150.607216 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -541.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618298 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.007 local terms energy: -155.735204 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -536.197537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489435 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.219 local terms energy: -138.892018 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -519.543939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.543939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084446 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.124 local terms energy: -137.658969 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -523.656786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.740152 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.011 local terms energy: -131.714883 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -45.207 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -589.858670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206887 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.122 local terms energy: -168.286249 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.600 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645959 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.002 local terms energy: -167.729084 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.104 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: 461 Temperature: 1.000000 Total energy: -567.197435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667866 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.013 local terms energy: -157.815220 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -559.933220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236601 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.004 local terms energy: -151.721392 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -562.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085371 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -148.346 Base-Backbone interact. energy: 0.312 local terms energy: -160.067312 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.358 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -554.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135857 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -156.453 Base-Backbone interact. energy: 0.675 local terms energy: -151.828632 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -552.112092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083908 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.215 local terms energy: -156.549077 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -535.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.921112 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.003 local terms energy: -145.080267 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -530.544678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.667837 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.003 local terms energy: -141.868889 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -521.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725660 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.004 local terms energy: -153.494805 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -584.924290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412076 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -169.056565 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -52.659 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -577.620167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969098 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.004 local terms energy: -164.203379 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -578.622735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204413 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.003 local terms energy: -161.236256 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.325 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.295195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893840 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -162.397 Base-Backbone interact. energy: 0.067 local terms energy: -163.849848 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -568.128497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395687 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.024 local terms energy: -160.937599 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -554.277172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946286 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.478 local terms energy: -146.400589 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -50.706 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: 462 Temperature: 1.200000 Total energy: -546.757462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366203 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.005 local terms energy: -145.800379 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -532.120265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770612 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.003 local terms energy: -145.814357 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -535.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615714 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.003 local terms energy: -140.546280 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -522.992984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.992984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.067749 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.003 local terms energy: -133.847592 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -590.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516601 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.156 local terms energy: -167.829011 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -582.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435209 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.405 local terms energy: -161.854090 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -578.444171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678925 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.126 local terms energy: -162.984941 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -566.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201363 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.017 local terms energy: -155.717363 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -557.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453216 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.032 local terms energy: -153.575101 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -562.527689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112151 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.017 local terms energy: -156.622892 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.405 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -542.454015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.903061 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.006 local terms energy: -145.328864 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -549.669552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855228 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.243 local terms energy: -144.774550 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -543.203738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.203738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803741 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.007 local terms energy: -146.455491 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -536.281198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190479 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.008 local terms energy: -150.432856 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.180 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -585.933063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151979 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.004 local terms energy: -150.992757 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.274 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -579.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940117 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -168.600750 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -569.401957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974272 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.004 local terms energy: -162.672423 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -570.830383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305440 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.015 local terms energy: -156.134663 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.555 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: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -557.042903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240043 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.005 local terms energy: -149.944466 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -559.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482539 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -157.256 Base-Backbone interact. energy: 0.176 local terms energy: -156.219304 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -536.393579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825696 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.231 local terms energy: -142.099461 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -541.479518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214635 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.001 local terms energy: -137.999575 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -538.512248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682021 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.003 local terms energy: -137.639559 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -508.161886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876372 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.043 local terms energy: -143.100190 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -586.105891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385456 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.490 local terms energy: -167.128983 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.187 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -589.663882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289975 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.000 local terms energy: -177.242199 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -575.816280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395415 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -157.267069 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.177 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -562.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720232 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.017 local terms energy: -146.145573 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.953 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -559.035543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441485 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.025 local terms energy: -149.094336 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -552.516310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829513 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.156 local terms energy: -150.873105 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -553.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790293 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.826566 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -537.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767597 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.335 local terms energy: -144.322258 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.826 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: 465 Temperature: 1.300000 Total energy: -530.678617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.935134 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.012 local terms energy: -145.533601 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -522.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595790 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.048 local terms energy: -132.005276 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -581.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262325 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.002 local terms energy: -167.655364 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.069 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -586.802052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971288 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -166.591735 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.028 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -576.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183757 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.012 local terms energy: -150.866557 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.310 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -568.884802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099244 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.002 local terms energy: -160.356378 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -554.641571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038957 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.003 local terms energy: -154.739033 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -556.963387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055589 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.005 local terms energy: -152.858455 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -553.051117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652085 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.003 local terms energy: -154.015703 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.299 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -545.892255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322434 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -151.811 Base-Backbone interact. energy: 0.380 local terms energy: -149.206793 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.990 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: 466 Temperature: 1.300000 Total energy: -530.728047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406162 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.009 local terms energy: -144.910635 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -521.679952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118294 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.259 local terms energy: -137.851352 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -584.298085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397761 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.432487 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.835 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -580.927389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219779 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -160.067424 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.565 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -578.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138091 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.414 local terms energy: -161.987125 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.174 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -564.483424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811442 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.395 local terms energy: -149.617523 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.943 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -552.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414763 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.064 local terms energy: -154.928419 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -554.554921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086115 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.008 local terms energy: -145.209736 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -545.936436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298921 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.001 local terms energy: -145.328728 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -534.237904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241772 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.002 local terms energy: -143.632023 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -546.304036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854905 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.294 local terms energy: -138.484796 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -515.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.830619 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.001 local terms energy: -124.698363 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -582.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956512 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -157.918746 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -588.653134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883689 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.008 local terms energy: -166.301617 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.182 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -577.990917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459349 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.239 local terms energy: -165.505091 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.123 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -570.069127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421609 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.037458 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -560.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869776 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.096 local terms energy: -154.746352 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -558.579396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256241 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.163 local terms energy: -154.378705 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -534.987269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445687 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.010 local terms energy: -130.128186 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -551.584904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339451 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.000 local terms energy: -158.734635 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -535.728929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715335 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.005 local terms energy: -154.557138 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -541.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230732 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.122 local terms energy: -144.355902 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -581.417002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693388 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.000 local terms energy: -164.012228 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -587.142316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568601 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.002 local terms energy: -163.291264 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -576.674704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073866 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.080 local terms energy: -164.240285 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -555.150335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104512 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.242 local terms energy: -140.435976 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.349 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.323875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531192 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.453 local terms energy: -141.236046 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -545.573311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982937 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.001 local terms energy: -144.352195 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -542.615155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.622842 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.936744 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -538.788065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250873 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.003 local terms energy: -141.896959 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -46.746 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -542.202392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.829749 (E_RNA) where: Base-Base interactions energy: -391.262 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.629 local terms energy: -150.939198 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.425 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -518.684354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247791 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.022 local terms energy: -133.335490 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -45.611 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -591.508524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026898 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -164.965657 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.488 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.102667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460153 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.003 local terms energy: -163.657671 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -570.941444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.941444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229119 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.016 local terms energy: -161.587766 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -559.804796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234103 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.011 local terms energy: -143.409138 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -45.513 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: 470 Temperature: 1.100000 Total energy: -558.141654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393927 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.001 local terms energy: -147.684425 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.385 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -546.518643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950092 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.013 local terms energy: -141.370270 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -529.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411104 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.043 local terms energy: -130.478066 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -527.389496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920697 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.075 local terms energy: -144.375030 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -531.851126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234776 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.243 local terms energy: -141.550403 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -519.426498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.426498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948909 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.018 local terms energy: -130.574486 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -583.999553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329676 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.216 local terms energy: -171.125992 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.629 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -577.004648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599526 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.203 local terms energy: -161.150245 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.570 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: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -579.779388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.172629 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.245934 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -556.034746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285434 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.002 local terms energy: -147.321573 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -558.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691786 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.002 local terms energy: -147.449358 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -545.977378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500161 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.159 local terms energy: -156.586549 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -533.052124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.052124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762336 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -153.909 Base-Backbone interact. energy: 0.231 local terms energy: -133.167165 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -534.109129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.470708 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.038 local terms energy: -143.265990 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -522.573484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.573484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.047395 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.001 local terms energy: -144.502912 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.337 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -525.139690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622269 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.018 local terms energy: -126.043258 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -45.852 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -582.414245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696577 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.042 local terms energy: -164.665178 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.467 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -584.150008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322482 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.001 local terms energy: -166.867449 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -569.038517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841840 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.007 local terms energy: -161.601370 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -565.731889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483132 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.005 local terms energy: -152.096952 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -557.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366833 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.006 local terms energy: -155.295804 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.269 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -545.044176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638584 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.001 local terms energy: -141.390560 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.149 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -541.428416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.614470 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.005 local terms energy: -145.611582 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -537.797392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069583 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.003 local terms energy: -145.656175 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -508.007925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618875 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.007 local terms energy: -135.048698 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -513.053927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.053927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532788 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -137.289 Base-Backbone interact. energy: 0.734 local terms energy: -145.498755 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -593.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818604 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.197 local terms energy: -164.054419 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -578.525989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670828 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -160.022 Base-Backbone interact. energy: -1.094 local terms energy: -155.883687 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.517 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -565.123270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437985 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.182 local terms energy: -152.033201 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -565.576749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634604 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.020 local terms energy: -149.723189 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -564.882795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402575 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.409497 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -547.102594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.856824 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.010 local terms energy: -156.111803 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.693 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -544.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686231 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.006 local terms energy: -138.077898 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -49.293 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -539.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479454 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -159.628 Base-Backbone interact. energy: 2.445 local terms energy: -149.056941 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -533.641262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258615 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.001 local terms energy: -149.806398 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -509.840324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294299 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.004 local terms energy: -135.772016 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -45.258 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) out arg RESULTS//1/H172-ff207ff3_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -587.332912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719971 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -153.603 Base-Backbone interact. energy: 0.506 local terms energy: -164.375446 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -577.490894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671451 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.005 local terms energy: -167.273041 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.710 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -566.784538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.784538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108679 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -157.017427 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -554.472247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919173 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.015 local terms energy: -140.440160 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -51.385 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -557.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792306 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.000 local terms energy: -143.309306 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -553.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876047 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.011 local terms energy: -145.250559 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -537.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.506832 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.003 local terms energy: -140.448866 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -539.157945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.157945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943154 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.043 local terms energy: -144.020123 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -527.535659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119835 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.124 local terms energy: -144.354879 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -527.083055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592968 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.035 local terms energy: -135.194946 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -580.731298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389981 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.001 local terms energy: -164.615872 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -582.130058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169676 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -160.098617 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -562.486400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967631 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.020 local terms energy: -155.679169 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.861 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -560.208982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937629 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.004 local terms energy: -149.494292 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -550.197097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284659 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.414 local terms energy: -150.297031 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -555.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940975 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.045 local terms energy: -147.824915 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -47.806 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -550.660054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329087 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.212 local terms energy: -158.898558 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.377 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -527.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998019 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -149.966 Base-Backbone interact. energy: 1.007 local terms energy: -131.542344 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -46.798 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -530.071142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333897 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.003 local terms energy: -137.653513 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -519.020904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.020904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.489328 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.217 local terms energy: -141.129621 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA)